10343784 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 17 17 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 19 20 20 21 22 22 22 23 24 24 25 25 25 26 26 27 27 28 29 29 28 30 13 23 18 21 19 23 10 11 12 9 16 19 10 15 31 32 33 13 34 35 14 36 37 14 38 39 40 18 20 17 41 42 18 43 44 22 21 45 46 24 47 48 25 26 27 49 50 51 28 52 29 53 30 30 54 1 1 1 1 1 1 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 9 8 15 10 31 2 1 13 3 14 11 38 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 3.732 2 10.4176 9.8744 6.3301 8.8353 8.9282 7.1962 8.0622 8.0622 9.0327 9.8418 10.0109 10.5109 8.9282 7.1962 8.0622 8.9282 6.3301 9.8744 10.458 5.4641 9.8298 4.5981 10.2366 4.5981 3.732 3.732 2.866 2.866 7.5252 7.8501 7.4516 8.9679 8.4127 9.5318 10.3433 10.63 10.9257 11.0125 6.5856 6.9841 7.6636 8.4607 10.067 11.078 5.0656 5.8626 10.803 10.4887 9.6702 5.135 3.732 2.3291 0.8307 -0.1693 1.9467 -3.474 -0.6693 2.6512 -0.1693 -2.1693 -1.6693 -0.6693 0.8253 -0.576 1.0332 0.1671 -2.1693 -3.1693 -3.6693 -3.1693 -1.6693 -1.8645 -2.6693 -2.1693 2.7557 -1.6693 3.6693 -0.6693 -2.1693 -0.1693 -1.6693 -0.6693 -1.3593 -0.0867 -0.7769 1.4418 0.8253 -1.1129 -0.9404 1.0656 -0.2936 0.5316 -3.0616 -3.7519 -4.1442 -4.1442 -1.2752 -2.6693 -2.6442 -2.6442 3.4171 4.2357 3.9214 -0.3593 -2.7893 -1.9793 8 8 6 5 8 8 8 8 8 8 8 8 8 4 4 9 13 15 15 20 24 24 26 27 28 29 18 21 10 3 18 20 21 26 27 28 29 30 30 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 636 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000600000000000000000000000001624000003C400000000000005801C000001E02000000000C3EE19826320C830004408802A9D29800820800242500088A410E0EC80E663A85B71B973928E6C61198A987BCD9828E04000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S)-1-[[(4S)-5-[2-(3,4-dichlorophenyl)acetyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-4-yl]methyl]pyrrolidin-3-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(3S)-1-[[(4S)-5-[2-(3,4-dichlorophenyl)-1-oxoethyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-4-yl]methyl]-3-pyrrolidinyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3<I>S</I>)-1-[[(4<I>S</I>)-5-[2-(3,4-dichlorophenyl)acetyl]-6,7-dihydro-4<I>H</I>-furo[3,2-c]pyridin-4-yl]methyl]pyrrolidin-3-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S)-1-[[(4S)-5-[2-(3,4-dichlorophenyl)acetyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-4-yl]methyl]pyrrolidin-3-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S)-1-[[(4S)-5-[2-(3,4-dichlorophenyl)ethanoyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-4-yl]methyl]pyrrolidin-3-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(3S)-1-[[(4S)-5-[2-(3,4-dichlorophenyl)acetyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-4-yl]methyl]pyrrolidin-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24Cl2N2O4/c1-14(27)30-16-4-7-25(12-16)13-20-17-6-9-29-21(17)5-8-26(20)22(28)11-15-2-3-18(23)19(24)10-15/h2-3,6,9-10,16,20H,4-5,7-8,11-13H2,1H3/t16-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DRWIEUMYCVXWJO-OXJNMPFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.1113126 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24Cl2N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1CCN(C1)CC2C3=C(CCN2C(=O)CC4=CC(=C(C=C4)Cl)Cl)OC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)O[C@H]1CCN(C1)C[C@@H]2C3=C(CCN2C(=O)CC4=CC(=C(C=C4)Cl)Cl)OC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.1113126 30 2 2 0 0 0 0 0 1 -1