1-(6-chloro-2-methylquinoline-4-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 825706
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(C)nc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C18H22ClN3O2/c1-12-8-15(14-9-13(19)4-5-16(14)20-12)17(23)22-7-6-18(24,11-22)10-21(2)3/h4-5,8-9,24H,6-7,10-11H2,1-3H3
• InChIKey: XVHNBRFEGHVTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylquinoline-4-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(6-chloro-2-methylquinoline-4-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-[(6-chloro-2-methyl-4-quinolinyl)carbonyl]-3-[(dimethylamino)methyl]-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): -1.831672
• LogD (pH = 7.4): -0.23328921
• Log P: 1.3648208
• 摩尔折射率: 95.015 cm^3
• 极化性: 37.710526 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 0.6
• LOG S: -2.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3