70890533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 9 7 8 29 9 11 30 10 16 6 7 9 23 8 10 24 25 26 27 28 12 13 14 31 15 32 18 19 33 34 35 17 36 17 37 38 20 39 21 40 22 41 22 42 43 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 6 7 9 23 3 1 6 5 8 10 24 1 1 11 3 14 13 31 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 5.9236 8.3916 5.3884 8.7576 7.0826 7.8916 7.3916 8.7006 6.1316 7.8916 4.4374 7.0256 3.6942 4.2294 7.0256 8.7576 7.8916 2.7431 3.9021 2 3.159 2.2079 6.6442 8.649 6.7852 7.4564 9.267 9.0106 8.756 5.5173 4.5662 6.4887 4.8359 4.1005 3.623 6.4887 9.2946 7.8916 2.6142 4.4918 1.4103 3.2879 1.7472 0.677 -1.5612 -0.9703 1.4776 -0.6101 -0.0224 -1.5612 -0.6101 -0.3011 0.9776 -0.6612 1.4776 -1.3304 0.3169 2.4776 2.4776 2.9776 -1.0214 -2.3085 -1.6905 -2.9776 -2.6686 -1.0486 0.3635 -1.6901 -2.1778 -0.8623 -0.0732 -2.0628 -1.5767 -1.2677 1.1676 0.4458 0.9234 0.188 2.7877 2.7877 3.5976 -0.4149 -2.5001 -1.4989 -3.5841 -3.0835 8 8 3 5 8 6 8 8 8 8 8 8 8 8 8 4 4 5 6 10 11 12 13 13 15 16 18 19 20 21 10 16 9 24 12 3 15 18 19 17 17 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 367 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C400000000000000001C000001E00100000000D28C19E043E8092C81000A8033577540082802031022008D8A13864980820FAC0D191842008609600C8C8071C88C08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridyl)pyrrolidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridinyl)-3-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-<I>N</I>-[(1<I>S</I>)-1-phenylethyl]-4-pyridin-2-ylpyrrolidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-N-[(1S)-1-phenylethyl]-4-pyridin-2-ylpyrrolidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-N-[(1S)-1-phenylethyl]-4-pyridin-2-yl-pyrrolidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridyl)pyrrolidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O/c1-13(14-7-3-2-4-8-14)21-18(22)16-12-19-11-15(16)17-9-5-6-10-20-17/h2-10,13,15-16,19H,11-12H2,1H3,(H,21,22)/t13-,15+,16?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRXNUUIAGNBGJG-GVJPCGBOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC(=O)C2CNCC2C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C1=CC=CC=C1)NC(=O)C2CNC[C@H]2C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.168462302 22 3 2 1 0 0 0 0 1 -1