3-[(dimethylamino)methyl]-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 567169
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-5-4-6-14-9-15(10-22)17(19-16(13)14)21-8-7-18(23,12-21)11-20(2)3/h4-6,9,22-23H,7-8,10-12H2,1-3H3
• InChIKey: VOUCLYHDSXUHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.906543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7138578
• LogD (pH = 7.4): 0.081156455
• Log P: 1.7799866
• 摩尔折射率: 93.3461 cm^3
• 极化性: 36.61618 Å^3
• 极化表面积: 59.83 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: -0.78
• LOG S: 0.17
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4