{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-7-methylquinolin-3-yl}methanol

• ChemBase编号: 637059
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCC(C1)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C23H26N2O3/c1-15-4-5-16-11-18(14-26)23(24-21(16)10-15)25-9-8-17(13-25)20-12-19(27-2)6-7-22(20)28-3/h4-7,10-12,17,26H,8-9,13-14H2,1-3H3
• InChIKey: FFVLYFVHWQUSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-7-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-7-methylquinolin-3-yl}methanol
• 别名: {2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-7-methyl-3-quinolinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.679436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7091556
• LogD (pH = 7.4): 4.158264
• Log P: 4.168705
• 摩尔折射率: 111.6125 cm^3
• 极化性: 43.497456 Å^3
• 极化表面积: 54.82 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: 1
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5