{[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 754066
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(nc2c(cc1CNCc1cc(c(c(c1)OC)OC)OC)cccc2C)N1CCCC1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNCc1cc2cccc(c2nc1N1CCCC1)C
• InChI: InChI=1S/C25H31N3O3/c1-17-8-7-9-19-14-20(25(27-23(17)19)28-10-5-6-11-28)16-26-15-18-12-21(29-2)24(31-4)22(13-18)30-3/h7-9,12-14,26H,5-6,10-11,15-16H2,1-4H3
• InChIKey: DNPMWOQADGPXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: {[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: 1-[8-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]-N-(3,4,5-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9408809
• LogD (pH = 7.4): 3.6794803
• Log P: 4.562429
• 摩尔折射率: 124.5538 cm^3
• 极化性: 48.851955 Å^3
• 极化表面积: 55.85 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.38
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 5