10109793 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 8 8 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 13 19 13 4 5 12 6 9 26 8 10 27 7 13 28 8 11 29 30 31 10 32 33 34 35 14 15 36 37 38 16 39 17 40 18 41 18 42 20 21 22 43 44 45 23 46 24 47 25 48 25 49 50 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 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 3 6 9 26 3 1 5 3 8 10 27 3 1 6 4 7 13 28 3 1 7 6 8 11 29 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 46 47 48 49 50 7.5057 5.7747 7.331 7.8088 8.0676 6.5878 5.7588 6.0344 9.2078 9.4666 4.8191 6.831 6.6227 4.6454 4.053 3.7057 3.1133 2.9397 7.5406 2 8.4235 6.6925 8.4584 6.7274 7.6104 7.8916 8.437 6.0455 5.6832 6.0294 5.4201 9.0128 9.8017 10.0606 9.6615 7.368 6.521 6.2941 5.1204 4.1607 3.5981 2.6384 1.788 1.4174 2.212 8.9493 6.1451 9.0058 6.2016 7.632 -1.0755 -1.1359 3.2076 1.2591 2.225 0.3934 0.9526 1.9139 0.7502 1.7162 0.6106 4.0736 -0.606 -0.3742 1.2534 -0.7163 0.9113 -0.0735 -2.0748 -0.4155 -2.5443 -2.6048 -3.5437 -3.6042 -4.0736 0.6446 2.723 0.0928 0.3372 2.5338 1.9976 0.1617 0.5725 1.5384 2.3047 4.3836 4.6106 3.7636 -0.7728 1.864 -1.3268 1.3099 0.1671 -0.6275 -0.9981 -2.2158 -2.3137 -3.8348 -3.9327 -4.6932 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 4 5 6 7 11 11 14 15 16 17 19 19 21 22 23 24 9 10 13 11 14 15 16 17 18 18 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 465 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 0 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 00000371E07A30000000000000000000000000000001600000003C6080000600000000014000001E00000000000D2CC19804320E83000400880220D208000208002020000888010E08880C263A84B11A863A20A6C01188A80798D9E39EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl 8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid phenyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid phenyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIQHQNWJRSNELD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.188529040 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC4=CC=CC=C4)N3C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC4=CC=CC=C4)N3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.188529040 25 4 0 4 0 0 0 0 1 -1