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

• ChemBase编号: 429015
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H24N2O3/c1-11-2-3-16-15(4-11)17(22)7-14(20-16)10-21-8-12-5-18(23)19(24)6-13(12)9-21/h2-4,7,12-13,18-19,23-24H,5-6,8-10H2,1H3,(H,20,22)/t12-,13+,18-,19-/m0/s1
• InChIKey: LXOAQUYCMLPCJL-ATNYCFDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.276669
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.77527845
• LogD (pH = 7.4): 0.9362463
• Log P: 1.4631577
• 摩尔折射率: 91.9369 cm^3
• 极化性: 37.189342 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: 1.34
• LOG S: -1.73
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2