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

• ChemBase编号: 555189
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1c(c(CN(C2CN(CC2)C)C)cc2c1cc(cc2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN(C1CCN(C1)C)C
• InChI: InChI=1S/C25H31N3O2/c1-17-6-7-18-13-20(15-28(3)21-10-11-27(2)16-21)25(26-22(18)12-17)19-8-9-23(29-4)24(14-19)30-5/h6-9,12-14,21H,10-11,15-16H2,1-5H3
• InChIKey: BVUIFIDEHJZEQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5525226
• LogD (pH = 7.4): 1.9669251
• Log P: 4.270298
• 摩尔折射率: 121.8395 cm^3
• 极化性: 50.02472 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: 3.57
• LOG S: -4.2
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6