1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 729382
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN1CC(CC1)N(C)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc2cc(CN3CCC(C3)N(C)C)c(nc2cc1OC)c1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClN3O2/c1-27(2)20-8-9-28(15-20)14-18-10-17-12-22(29-3)23(30-4)13-21(17)26-24(18)16-6-5-7-19(25)11-16/h5-7,10-13,20H,8-9,14-15H2,1-4H3
• InChIKey: IQYALHHXRZZIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66918975
• LogD (pH = 7.4): 2.067996
• Log P: 4.3609214
• 摩尔折射率: 121.6031 cm^3
• 极化性: 50.05083 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.67
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6