(3aR,5S,6S,7aS)-N-(2-chloro-4,6-dimethylphenyl)-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 437406
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)Nc2c(cc(cc2C)C)Cl)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)NC(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H23ClN2O3/c1-9-3-10(2)16(13(18)4-9)19-17(23)20-7-11-5-14(21)15(22)6-12(11)8-20/h3-4,11-12,14-15,21-22H,5-8H2,1-2H3,(H,19,23)/t11-,12+,14-,15-/m0/s1
• InChIKey: QZUXDYFWNSZMSP-NEBZKDRISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-N-(2-chloro-4,6-dimethylphenyl)-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5S,6S,7aS)-N-(2-chloro-4,6-dimethylphenyl)-5,6-dihydroxy-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5S*,6S*,7aS*)-N-(2-chloro-4,6-dimethylphenyl)-5,6-dihydroxyoctahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.361321
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0551827
• LogD (pH = 7.4): 2.0551782
• Log P: 2.0551827
• 摩尔折射率: 91.1933 cm^3
• 极化性: 34.47128 Å^3
• 极化表面积: 72.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.89
• 极化表面积: 72.8 Å^2