(3aR,5R,6S,7aS)-5,6-dihydroxy-N-[4-(2-methylpropoxy)phenyl]-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 351066
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)Nc2ccc(OCC(C)C)cc2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CC(COc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C19H28N2O4/c1-12(2)11-25-16-5-3-15(4-6-16)20-19(24)21-9-13-7-17(22)18(23)8-14(13)10-21/h3-6,12-14,17-18,22-23H,7-11H2,1-2H3,(H,20,24)/t13-,14+,17+,18-
• InChIKey: WIHKCPRHRWKDLO-PURYLZLUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-5,6-dihydroxy-N-[4-(2-methylpropoxy)phenyl]-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5R,6S,7aS)-5,6-dihydroxy-N-[4-(2-methylpropoxy)phenyl]-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5R*,6S*,7aS*)-5,6-dihydroxy-N-(4-isobutoxyphenyl)octahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.658132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5109271
• LogD (pH = 7.4): 1.5109268
• Log P: 1.5109271
• 摩尔折射率: 96.5135 cm^3
• 极化性: 37.076195 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.82
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4