3-[(dimethylamino)methyl]-1-(2-phenylquinoline-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 790752
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccccc1)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(nc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-25(2)15-23(28)12-13-26(16-23)22(27)19-14-21(17-8-4-3-5-9-17)24-20-11-7-6-10-18(19)20/h3-11,14,28H,12-13,15-16H2,1-2H3
• InChIKey: OJXKWFBKURMJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(2-phenylquinoline-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2-phenylquinoline-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2-phenyl-4-quinolinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5337238
• LogD (pH = 7.4): 1.0643753
• Log P: 2.6624818
• 摩尔折射率: 110.3829 cm^3
• 极化性: 45.114433 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4