{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(2-fluorophenyl)ethyl]amine

• ChemBase编号: 839377
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(nc2c(cc1CNCCc1c(F)cccc1)c(ccc2OC)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCCc1ccccc1F)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C24H28FN3O2/c1-29-21-9-10-22(30-2)23-19(21)15-18(24(27-23)28-13-5-6-14-28)16-26-12-11-17-7-3-4-8-20(17)25/h3-4,7-10,15,26H,5-6,11-14,16H2,1-2H3
• InChIKey: FCHUQTJHHZEQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(2-fluorophenyl)ethyl]amine
• IUPAC传统名: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(2-fluorophenyl)ethyl]amine
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-(2-fluorophenyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5617244
• LogD (pH = 7.4): 2.9679136
• Log P: 4.638042
• 摩尔折射率: 118.0208 cm^3
• 极化性: 45.972412 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.96
• LOG S: -5.48
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6