1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 566537
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(CC1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCC(C1)N(C)C
• InChI: InChI=1S/C24H29N3O/c1-17-5-6-19-14-20(15-27-12-11-21(16-27)26(2)3)24(25-23(19)13-17)18-7-9-22(28-4)10-8-18/h5-10,13-14,21H,11-12,15-16H2,1-4H3
• InChIKey: BDBSOBCJGAGPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6726254
• LogD (pH = 7.4): 2.042118
• Log P: 4.4279695
• 摩尔折射率: 115.3763 cm^3
• 极化性: 47.563843 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.84
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5