(3aR,5R,6S,7aS)-2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 605842
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C21H32N2O2/c1-14-4-3-5-19(15(14)2)22-8-6-18(7-9-22)23-12-16-10-20(24)21(25)11-17(16)13-23/h3-5,16-18,20-21,24-25H,6-13H2,1-2H3/t16-,17+,20+,21-
• InChIKey: OXSOYIKMUZPOGG-BTYSMDAFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[1-(2,3-dimethylphenyl)-4-piperidinyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2797226
• LogD (pH = 7.4): -0.97804874
• Log P: 2.234471
• 摩尔折射率: 102.9351 cm^3
• 极化性: 39.51872 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.56
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 2