2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 432561
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12c(c(cc(n1)CN1[C@H](CO)CCC1)O)c(ccc2C)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H22N2O2/c1-11-5-6-12(2)17-16(11)15(21)8-13(18-17)9-19-7-3-4-14(19)10-20/h5-6,8,14,20H,3-4,7,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1
• InChIKey: VVZYLAIRFWXRND-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• 别名: 2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.367482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72411036
• LogD (pH = 7.4): 2.3280115
• Log P: 2.6525092
• 摩尔折射率: 83.5666 cm^3
• 极化性: 33.556473 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.97
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3