2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 599705
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c12c(nc(cc1O)CN1C[C@@H](CC1)O)c(cc(c2)C)C
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C16H20N2O2/c1-10-5-11(2)16-14(6-10)15(20)7-12(17-16)8-18-4-3-13(19)9-18/h5-7,13,19H,3-4,8-9H2,1-2H3,(H,17,20)/t13-/m1/s1
• InChIKey: UQQJDSULXFCYAD-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.540036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54340154
• LogD (pH = 7.4): 1.9609344
• Log P: 2.1351464
• 摩尔折射率: 78.922 cm^3
• 极化性: 31.710798 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2