3041659 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 17 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 22 6 36 5 9 10 6 7 8 24 6 11 25 26 9 27 28 10 29 30 31 32 33 34 12 13 35 14 15 16 17 18 37 19 38 20 39 21 40 22 41 22 42 23 43 23 44 45 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 5 3 11 6 25 2 1 6 2 5 4 26 2 1 11 5 12 13 35 3 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 3.3449 6.4709 6.3239 6.5827 5.3461 6.2121 4.6091 7.9816 4.9512 7.7228 4.3801 4.1213 3.673 4.8284 3.1554 3.9318 2.7071 4.5696 2.8966 3.2247 2 3.6037 2.2588 6.5686 4.8188 6.8321 4.4148 4.0234 8.5756 8.1766 4.3728 5.1856 7.5279 8.3168 3.7813 7.0698 5.4273 2.717 4.5307 2.5466 5.008 2.2977 3.3852 1.4011 1.8204 3.2646 0.608 -2.6725 -1.7066 -0.858 -0.358 -2.3249 -2.2154 -3.2646 -3.1814 -0.5991 0.3668 -1.3063 1.0739 0.6256 -2.2722 -1.0474 2.0398 1.5915 -2.9793 -1.7545 2.2986 -2.7205 -2.3264 -1.5246 -0.356 -1.7361 -2.5281 -2.3932 -1.6269 -3.4878 -3.8385 -3.7699 -3.3591 -0.4387 0.7684 0.9134 0.1872 -2.4327 -0.4486 2.4782 1.752 -3.5782 -1.5941 -3.1589 6 6 3 8 8 8 8 8 8 8 8 8 8 8 8 5 6 11 12 12 13 13 14 15 16 17 18 19 20 21 25 2 13 14 15 16 17 18 19 20 21 22 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 381 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A20000400000000000000000000000000000000003C78B1020000000000014000001E02000800000D3EE198263000830002008002204200000200002005000888000802880A3022819311846000248000988807B0C0E00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[(4-chlorophenyl)-phenyl-methyl]quinuclidin-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2-[(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[(4-chlorophenyl)-phenyl-methyl]-1-azabicyclo[2.2.2]octan-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[(4-chlorophenyl)-phenyl-methyl]quinuclidin-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22ClNO/c21-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)19-20(23)16-10-12-22(19)13-11-16/h1-9,16,18-20,23H,10-13H2/t18?,19-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JXCMZYHEZWCLOD-NRRUETGQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.1389920 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2CCC1[C@H]([C@@H]2C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.1389920 23 3 2 1 0 0 0 0 1 1