(3aR,5R,6S,7aS)-2-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 534699
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c12c(c(cc(n1)CN1C[C@@H]3[C@H](C1)C[C@H]([C@H](C3)O)O)O)c(ccc2C)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H26N2O3/c1-11-3-4-12(2)20-19(11)18(25)7-15(21-20)10-22-8-13-5-16(23)17(24)6-14(13)9-22/h3-4,7,13-14,16-17,23-24H,5-6,8-10H2,1-2H3,(H,21,25)/t13-,14+,16+,17-
• InChIKey: KLLCJYMDWOALGR-ULAZLLGUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 10.380602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.24752928
• LogD (pH = 7.4): 1.4624578
• Log P: 1.976579
• 摩尔折射率: 96.9781 cm^3
• 极化性: 38.955284 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 3
• Log P: 1.8
• LOG S: -2.23
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2