2-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 352776
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c12c(nc(cc1O)CN1C(CCO)CCC1)c(cc(c2)C)C
• Canonical SMILES: OCCC1CCCN1Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H24N2O2/c1-12-8-13(2)18-16(9-12)17(22)10-14(19-18)11-20-6-3-4-15(20)5-7-21/h8-10,15,21H,3-7,11H2,1-2H3,(H,19,22)
• InChIKey: DPZZNCHQMSDXRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.554298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4706764
• LogD (pH = 7.4): 2.1877816
• Log P: 2.7124689
• 摩尔折射率: 88.432 cm^3
• 极化性: 35.401867 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.65
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4