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1 Supporting Information for Synthesis of 3D-rich heterocycles: Hexahydropyrazolo[1,5-a]pyridin-2(1H)- ones and octahydro-2h-2a,2a 1 -diazacyclopenta[cd]inden-2-ones. Eva Pušavec Kirar a, Miha Drev a, Jona Mirnik a, Uroš Grošelj* a, Amalija Golobič a, Georg Dahmann b, Franc Požgan a, Bogdan Štefane a, and Jurij Svete* a* a) Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI Ljubljana, Slovenia b) Medicinal Chemistry, Boehringer-Ingelheim Pharma GmbH&Co. KG, Biberach, Germany jurij.svete@fkkt.uni-lj.si Table of contents 1. Copies of NMR Spectra of compounds 5, 5', 12, 13, 13', 16 20, and Structure determination by NMR X-Ray Diffraction data for compounds 5'b, 13'a, 23b, 24b, 26b, and 28a Computational details 62 * Corresponding author. Tel.: ; Fax: ; jurij.svete@fkkt.uni-lj.si 1
2 1. Copies of NMR Spectra. 16a 16b 2
3 17a 17a 3
4 17b 17b 4
5 18a 18a 5
6 18b 18b 6
7 19a 19a 7
8 19b 19b 8
9 20a 20a 9
10 20b 20b 10
11 12a 12a 11
12 12b 12b 12
13 13'a 13'a 13
14 13a 13a 14
15 N H N O 13b N H N O 13b 15
16 5'a 5'a 16
17 5'b 5'b 17
18 5a 5a 18
19 Ph N N O 5c Ph N N O 5c 19
20 MeOOC Me COOMe N N O H 23a MeOOC Me COOMe N N O H 23a 20
21 23b 23b 21
22 24a 24a 22
23 24b 24b 23
24 24c 24c 24
25 24d 24d 25
26 24e 24e 26
27 24f 24f 27
28 MeO 2 C Me N N H O 24g MeO 2 C Me N N H O 24g 28
29 24g+29 24g+29 29
30 24h 24h 30
31 24'h 24'h 31
32 24h+29 24h+29 32
33 MeO 2 C Me N N O H 25a 25a 33
34 25'a 25'a 34
35 25b 25b 35
36 25c 25c 36
37 26a 26a 37
38 26b 26b 38
39
40 28a 28a 40
41 28b 28b 41
42 28c 28c 42
43
44 2. Structure determination by NMR. The relative configurations of bicyclic (5, 5', 13, and 13') and tricyclic compounds were determined by 1 H NMR and NOESY spectroscopy. The (3aS*,7S*)-configuration of compounds 5'a and 5'b and the anti-orientation between 7 Me and H 3a was established by a combination of NOE between 7 Me and H b 3 and a large vicinal coupling constant, 3 J 3Hb 3aH ~ 12 Hz, corresponding to trans-configuration between H b 3 and H 3a. Accordingly, the (3aS*,7S*)-configuration was assigned to the parent compound 13'a as well. In the epimeric compound 13a, NOE between 7 Me and H 3a directly supported the (3aS*,7R*)-configuration (Figure 2). In the same manner, the (2aS*,5aS*,5bR*,8aR*)-configuration of tetracyclic compounds 26a and 26b was confirmed by NOE between H 2a and H 5b. In compound 25a, NOE between H 4 and the substituent at position 4a were in agreement with the cisconfiguration around the C(4) C(4a) bond, thus confirming the (4S*,4aS*,7aS*)-configuration. In the regioisomer 25'a, the (3R*,4aS*,7aS*)-configuration as well as the opposite regiochemistry were both supported by NOE between Me 4a and Hb 4 and between Ha 4 and H 3. Vicinal coupling constants, 3 J 3Ha 4H ~6 Hz and 3 J 3Hb 4H ~0 Hz, in compounds 25a c indicated the respective dihedral angles, θ 3Ha 4H ~ 30 and θ 3Hb 4H ~ 90, which were in complete agreement with the respective torsion angles in the X-ray structure of their amide derivative 28a. 28 Analogous vicinal coupling constants, 3 J 3H 4Ha ~6.5 Hz and 3 J 3H 4Hb ~0 Hz, were also measured in the regioisomeric cycloadduct 25'a (Figure 1, Tables 1 3). 44
45 Ph N N 1 2 3a O H R H a H b NOE (syn) 3 J 3Hb-3aH ~14Hz(trans,a-a) 3 J 3Ha-3aH ~7Hz(cis,e-a) Ph N 3a 5 4 H H N O NOE 5'a,b (3aS*,7S*) 13a (3aS*,7R*) NOE (syn) R 2 O 2 C R 1 4a H 4 7a 7 N N O H H a H b 3 J 3Ha-4H ~6Hz, ~30 J 3Hb-4H ~0Hz, ~ a c (4S*,4aS*,7aS*) NOE (syn) Me H a NOE (cis) 4a H b 4 7a 7 H N N O H J 3H-4Ha ~6Hz, ~30 J 3H-4Hb ~0Hz, ~ CO 2 Me 25'a (3R*,4aS*,7aS*) NOE (syn) O H R 5 5a 2a Ph N 5b N N O H 8a 1 2 O H 26a,b(R=Me,Ph) (2aS*,5aS*,5bR*,8aR*) Figure 1. Structure determination by 1 H NMR and NOESY spectroscopy. 45
46 Table 1. Selected NMR data for compounds 5, 5', 13, and 13'. Compd δ (ppm) 3 J H H (Hz) NOE 3-Ha 3-Hb 3a-H 1-Me 7-Me 3a-3b 3a-a3 3b-a3 4a-a3 4b-a3 13'a a a b 5'a a a 7-Me 3-Hb 5'b a a 7-Me 3-Hb 13a a a 7-Me 3a-H 5a , a a b a ) Overlapped by other signals. b ) Not determined. 46
47 7-Me 3-Hb 3-Ha 47
48 3-Hb 3-Ha 7-Me 48
49 7-Me 3a-H 49
50 Table 2. Selected NMR data for compounds 24a h. Compd R 1 R 2 δ (ppm) 3 J H H (Hz) 1-Ha 1-Hb 3-H 7-Ha 7-Hb 7a-H 1a-1b 1a-7a 1b-7a 7a-7b 7a-a7 7a-b7 24a Me Me a,b a,b a a a 24b Ph Me c Me Ph a,b a,b a a a 24d Ph Ph e Me CH 2 NHBoc a,b a,b a a a 24f Ph CH 2 NHBoc g Me OMe a,b a,b a a a 24h Ph OMe a ) Multiplet. b ) Overlapped by other signals. 50
51 Table 3. Selected NMR data for compounds 25, 25', and 26. Compd δ (ppm) 3 J H H (Hz) 1-Ha 1-Hb 3-Ha 3-Hb 4-H 7a-H 1a-1b 1a-7a 1b-7a 3a-3b 3a-4 3b-4 NOE 25a H Me-4a 25b c 2.29 ~2.5 a Ha 1-Hb 4-Ha 4-Hb 3-H 7a-H a 'a H b Me-4a a ) Overlapped by other signals. 4-H a H-3 51
52 3 Hb 3 Ha 4 H 52
53 4a Me 4 H 53
54 54
55 3 H 4 Ha 4 Hb 55
56 8a H 5b H 2a H 56
57 3. Single crystal X-Ray structure analysis of compounds 5'b, 13'a, 23b, 24b, 26b and 28a. Single crystal diffraction data for compounds 5'b, 13'a, 23b, 24b, and 26b have been collected on an Agilent SuperNova dual source diffractometer with an Atlas detector at room temperature with MoK α radiation for 5'b, 13'a, and 23b and with CuK α radiation for 24b and 26b, respectively. The data were processed using CrysAlis PRO software. 1 For compound 28a diffraction data were collected on a Nonius Kappa CCD diffractometer at room temperature with MoK α radiation and graphite monochromator using the Nonius Collect Software. 2 These data were processed using DENZO software. 3 All structures were solved with direct methods, using SIR97. 4 A full-matrix least-squares refinement on F 2 was employed with anisotropic temperature displacement parameters for all non-hydrogen atoms. H atoms were placed at calculated positions and treated as riding; SHELXL97 software 5 was used for structure refinement and interpretation. Drawings of the structures were produced using ORTEPIII. 6 Details of the crystal data, data collection, and refinement parameters for compounds 5'b, 13'a, 23b, 24b, 26b, and 28a have also been deposited with the Cambridge Crystallographic Data Centre as supplementary publication numbers CCDC , respectively. These data can be obtained free of charge via (or from the CCDC, 12 Union Road, Cambridge CB2 1EZ, UK; fax: ; deposit@ccdc.cam.ac.uk). 57
58 3.1. Figures 1 6. Structures of compounds 5'b, 13'a, 23b, 24b, 26b and 28a. Figure 1. ORTEP drawing of molecule of 5'b, showing the atom labelling. The displacement ellipsoids are drawn with 30% probability level and the hydrogen atoms are shown as small spheres of arbitrary radii. Figure 2. ORTEP drawing of molecule of 13'a, showing the atom labelling. The displacement ellipsoids are drawn with 30% probability level and the hydrogen atoms are shown as small spheres of arbitrary radii. 58
59 Figure 3. ORTEP drawing of molecule of 23b, showing the atom labelling. The displacement ellipsoids are drawn with 30% probability level and the hydrogen atoms are shown as small spheres of arbitrary radii. Figure 4. ORTEP drawing of molecule of 24b, showing the atom labelling. The displacement ellipsoids are drawn with 30% probability level and the hydrogen atoms are shown as small spheres of arbitrary radii. 59
60 Figure 5. ORTEP drawing of molecule of 26b, showing the atom labelling. The displacement ellipsoids are drawn with 30% probability level and the hydrogen atoms are shown as small spheres of arbitrary radii. Figure 6. ORTEP drawing of molecule of 28a, showing the atom labelling. The displacement ellipsoids are drawn with 30% probability level and the hydrogen atoms are shown as small spheres of arbitrary radii. 60
61 References (1) Agilent Technologies (2011). CrysAlis PRO. Version Version Agilent Technologies, Yarnton, Oxfordshire, England, (2) Collect Software. Nonius, BV, Delft,The Netherlands, (3) Otwinowski, Z.; Minor, W. Methods Enzymol. 1997, 276, (4) Altomare, A.; Burla, M.C.; Camalli, M.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A.; Polidori, G.; Spagna, R. J. Appl. Cryst. 1999, 32, (5) Sheldrick, G. M. Acta Cryst. A 2008, 64, (6) Farrugia, L. J. J. Appl. Cryst. 1997, 30,
62 4. Computational details. Reactants and products were characterized by frequency computations and have positive definite Hessian matrices. The TSs had only one negative eigenvalue in their diagonalized force constant matrices. The vibrational mode was assigned appropriately by means of visual inspection and animation using the GaussView 5 program. 1 The distortion/interaction model developed by Ess and Houk provides a high insightful method for understanding reactivity and activation barriers in cycloadditions. 2 Decomposition of the activation energy ( E ) for bimolecular reactions into the distortion energy ( E d ) and the energy of interaction ( E i ) between distorted fragments, provides valuable insight into the difference between the activation energies of endo and exo reaction pathways. Additionally, natural bond orbital (NBO) analysis was performed on the electornic structures of the stationary points according to Reed et al. 3 The conceptual DFT indices 4 are used as a powerful tool to predict the chemical reactivity. The electron transfer process can be considered by the electrophilicity index introduced by Parr et al., 5 which measures the tendency of the molecule to undergo partial electron transfer. The global electrophilicity is given by the formula: 2 presenting electronic chemical potential and chemical hardness. Both quantities can be obtained in terms of electron energies of the frontier molecular orbital, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). 6 The empirical (relative) nucleophilicity index (N) has been introduced by Domingo and it is based on the HOMO energies of nucleophile and tetracyanoethylene, used as a reference and defined as N= H (Nu) H (TCE). The proposed stereo- and regio-isomeric TSs for title cycloadditions are depicted in Figure 1. Electronic energies (E), sum of electronic and zero-point energies (Ezpve), sum of electronic and 62
63 thermal enthalpies (H), and sum of electronic and thermal Gibbs energies (G) are given in Table 1. The calculated geometries and lengths of the corresponding C C and C N forming bonds in the favourable TSs leading to products 24a,g, 25a,b, and 25'a,b are given in Figure 2. HOMO- LUMO orbitals of dipoles 12a,b and dipolarophiles 21b,e and 22a are depicted in Figure 3. Kinetic measurement of the reaction of 12b with 3-butyn-2-one (21b) in MeCN at K is given on Figure 4. Figure 1. The proposed stereo- and regio-isomeric TSs for title cycloadditions. 63
64 Table 1. Electronic energies (E), sum of electronic and zero-point energies (Ezpve), sum of electronic and thermal enthalpies (H), sum of electronic and thermal Gibbs energies (G), in Hartrees at K, for the all species at B3LYP/6-311+G(d,p) level of theory; PCM: toluene. Compound E Ezpve H G 12a b Acrylate 22a Propiolate 21e Butynone 21b TS24a-anti/exo TS24a-anti/endo TS24a-syn/exo TS24a-syn/endo TS24g-anti/exo TS24g-anti/endo TS24g-syn/exo TS24g-syn/endo TS25a-anti/exo TS25a-anti/endo TS25a-syn/exo TS25a-syn/endo TS25'a-anti/exo a TS25'a-anti/endo a TS25'a-syn/exo a TS25'a-syn/endo a TS25b-anti/exo TS25b-anti/endo TS25b-syn/exo TS25b-syn/endo TS25'b-anti/exo a TS25'b-anti/endo a TS25'b-syn/exo a TS25'b-syn/endo a a The values reported refer to gas phase at K and 1 atm. 64
65 Compound 12b C C N N O C H H C H H C H H C H C H H C C C C H C H C H H H TS24a-anti/exo C N N O C H H H C H H C
66 H H C H H C H C H H C O C C C H C H H H TS24a-anti/endo C N N O C H H H C H H C H H C H H C H C H H C O
67 C C C H C H H H TS24a-syn/exo C C N N O C H H H C H H C H H C H H C H C H H C C H H H O C C H TS24a-syn/endo C
68 C N N O C H H H C H H C H H C H H C H C H H C C H C O C H H H TS24g-anti/exo C N N O C H H H C H H C H
69 H C H H C H C H H C O O C C C H C H H H TS24g-anti/endo C N N O C H H H C H H C H H C H H C H C H H C O
70 O C H H H C C C H TS24g-syn/exo C C N N O C H H H C H H C H H C H H C H C H H C C H C O O C H H H TS24g-syn/endo 70
71 C C N N O C H H H C H H C H H C H H C H C H H C C H C O O C H H H TS25a-anti/exo C C N N O C H H H C
72 H H C H H C H H C H C H H C C H H C O O C H H H H TS25a-anti/endo C C N N O C H H H C H H C H H C H H C H
73 C H H C C H H C O O C H H H H TS25a-syn/exo C C N N O C H H H C H H C H H C H H C H C H H H C C H H C
74 O O C H H H TS25a-syn/endo C C N N O C H H H C H H C H H C H H C H C H H C C H H C O O C H H H H TS25'a-anti/exo 74
75 C C N N O C H H H C H H C H H C H H C H C H H C C H H C O O C H H H H TS25'a-anti/endo C C N N O C H H H
76 C H H C H H C H H C H C H H C C H H C O O H C H H H TS25'a-syn/exo C C N N O C H H H C H H C H H C H H
77 C H C H H C C H H C O O C H H H H TS25'a-syn/endo C C N N O C H H H C H H C H H C H H C H C H H C C H H
78 C O O C H H H H TS25b-anti/exo C C N N O C H H C H H C H H C H C H H C C H H C O O C H H H H C C C C H
79 C H C H H H TS25b-anti/endo C C N N O C H H C H H C H H C H C H H C C H H C O O C H H H H C C C C H C H
80 C H H H TS25b-syn/exo C C N N O C H H C H H C H H C H C H H H C C H H C O O C H H H C C C C H C H C H
81 H H TS25b-syn/endo C C N N O C H H C H H C H H C H C H H C C H H C O O C H H H H C C C C H C H C H H H
82 TS25'b-anti/exo C C N N O C H H C H H C H H C H C H H C C H H C C C C H C H C H H H C O O C H H H H TS25'b-anti/endo 82
83 C C N N O C H H C H H C H H C H C H H C C H H C C C C H C H C H H H C O O C H H H H TS25'b-syn/exo C
84 C N N O C H H C H H C H H C H C H H H C C H C C C C H C H C H H H C O O C H H H H TS25'b-syn/endo C C N
85 N O C H H C H H C H H C H C H H C C H H C C C C H C H C H H H C O O C H H H H
86 TS24a-syn/endo TS24g-syn/endo TS25a-syn/endo TS25b-syn/endo TS25'a-syn/endo TS25'b-syn/endo Figure 2. Most favourable TS for the transformations of 12a,b to 24a,g using PCM (toluene) for 25a,b and for 25'a,b in the gas phase, calculated by G(d,p) level. 86
87 HOMO orbitals of 12a and 12b LUMO orbitals of dipolarophiles 22a, 21e, and 21b Figure 3. HOMO-LUMO orbitals calculated by NBO6/6-311+G(d,p) using PCM: toluene. Figure 4. Kinetic measurement of the reaction of 12b with 3-butyn-2-one (21b) in MeCN at temperatures in the range of 302 K 332 K. 87
88 References (1) Dennington, R.; Keith, T.; Millam, J. GaussView, Version 5, Semichem Inc., Shawnee Mission, KS, (2) (a) Ess, D. H.; Houk, K. N. J. Am. Chem. Soc., 2007, 129, ; (b) Ess, D. H.; Houk, K. N. J. Am. Chem. Soc., 2008, 130, ; (c) Ziegler, T.; Rauk, A. Theor. Chim. Acta, 1977, 46, 1 10; (d) Ziegler, T.; Rauk, A. Inorg. Chem., 1979, 18, ; (e) Bickelhaupt, F. M.; Ziegler, T.; Schleyer, P. V. R.; Organometallics, 1995, 14, (3) (a) Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys., 1985, 83, ; (b) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, (4) (a) Geerlings, P.; De Pro, F.; Langenaeker, W. Chem. Rev. 2003, 103, ; (b) Ess, D. H.; Jones, G. O.; Houk, K. N. Adv. Synth. Catal. 2006, 348, (5) Parr, R. G.; Von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, (6) (a) Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc., 1983, 105, ; (b) Parr, R. G.; Yang, W. In Density functional theory of atoms and molecules, Oxford University Press: New York, NY, 1989, pp
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![= (8) V = (8) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections](/thumbs/94/121696186.jpg "= (8) V = (8) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections")
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