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

• ChemBase编号: 595153
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H21FN2O3/c19-14-3-1-2-13-15(22)6-12(20-18(13)14)9-21-7-10-4-16(23)17(24)5-11(10)8-21/h1-3,6,10-11,16-17,23-24H,4-5,7-9H2,(H,20,22)/t10-,11+,16-,17-/m0/s1
• InChIKey: PIMDDYKAUBHWKI-YNHQPCIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.987667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6866235
• LogD (pH = 7.4): 0.83563274
• Log P: 1.0924381
• 摩尔折射率: 87.1121 cm^3
• 极化性: 35.088924 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: 0.98
• LOG S: -1.45
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2