53465639 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 27 27 28 28 29 2 3 5 26 8 10 14 18 19 26 29 9 10 11 30 9 12 31 32 33 34 35 13 36 37 13 38 39 40 41 15 42 43 16 17 22 44 23 45 20 46 47 21 48 49 21 50 51 52 53 24 54 24 55 25 26 27 28 56 29 57 58 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 7 9 11 10 30 2 1 8 4 12 9 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 5.5334 4.6674 6.3994 10.0334 6.0334 4.0334 11.1735 11.4324 11.9102 9.7746 13.2068 12.6534 13.4824 9.5334 8.5334 8.0334 8.0334 5.6267 7.0279 6.3698 7.2358 7.0334 7.0334 6.5334 5.5334 5.0334 5.0334 4.0334 3.5334 10.9535 11.6524 11.5923 12.5233 9.1806 9.5797 13.2118 13.8211 13.0592 12.2367 14.0573 13.7735 10.116 9.4258 8.3434 8.3434 5.0898 5.2623 7.6445 7.0279 5.9091 6.7342 7.488 7.8255 6.7234 6.7234 5.3434 3.7234 2.9134 0.0747 0.5747 -0.4253 -0.7913 0.9407 -0.7913 0.6834 -0.2825 1.666 0.1746 0.3723 -1.1482 -0.589 -1.6574 -1.6574 -2.5234 -0.7913 1.8543 1.0452 2.5234 2.0234 -2.5234 -0.7913 -1.6574 -1.6574 -0.7913 -2.5234 -2.5234 -1.6574 1.5044 -1.1036 2.1984 1.758 -0.0032 0.7631 0.9923 0.4561 -1.6169 -1.6073 -0.3567 -1.1364 -1.8694 -2.2679 -3.0603 -0.2544 1.5443 2.3559 0.9804 0.4252 2.9382 3.025 2.5898 1.8318 -3.0603 -0.2544 -3.0603 -3.0603 -1.6574 8 8 6 5 8 8 8 8 8 8 8 8 8 8 6 6 7 8 15 15 16 17 22 23 25 25 27 28 26 29 30 31 16 17 22 23 24 24 26 27 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000400000000000000000000000000162C000003C608000058000000001C000001C04004000000D28C15A043C8193081002A00230674470CAD03031022008D8303864980820E2C09191842008608000C8C8071080C00EC0000000000000008000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridyl)phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5S)-6-[[4-[2-(1-pyrrolidinylsulfonyl)-3-pyridinyl]phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,5<I>S</I>)-6-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]-6-azabicyclo[3.2.1]octane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5S)-6-[4-(2-pyrrolidinosulfonyl-3-pyridyl)benzyl]-6-azabicyclo[3.2.1]octane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H29N3O2S/c27-29(28,26-13-1-2-14-26)23-22(7-4-12-24-23)20-10-8-18(9-11-20)16-25-17-19-5-3-6-21(25)15-19/h4,7-12,19,21H,1-3,5-6,13-17H2/t19-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GFQJVNQTBSGUHM-CTNGQTDRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.19804835 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H29N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)S(=O)(=O)C2=C(C=CC=N2)C3=CC=C(C=C3)CN4CC5CCCC4C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)S(=O)(=O)C2=C(C=CC=N2)C3=CC=C(C=C3)CN4C[C@@H]5CCC[C@H]4C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.19804835 29 2 2 0 0 0 0 0 1 -1