(3aR,5R,6S,7aS)-2-(5,8-dimethoxy-4-methylquinolin-2-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 535161
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1c(N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)cc(c2c1c(ccc2OC)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)OC
• InChI: InChI=1S/C20H26N2O4/c1-11-6-18(21-20-17(26-3)5-4-16(25-2)19(11)20)22-9-12-7-14(23)15(24)8-13(12)10-22/h4-6,12-15,23-24H,7-10H2,1-3H3/t12-,13+,14+,15-
• InChIKey: CBPUGAWLBMTUBP-PYHGIMPFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8768165
• LogD (pH = 7.4): 2.1266356
• Log P: 2.1310132
• 摩尔折射率: 99.604 cm^3
• 极化性: 39.39118 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 3