[(2S)-1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 861605
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(CN2[C@H](CO)CCC2)cc2c1c(ccc2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc2cccc(c2nc1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H28N2O3/c1-16-6-4-7-17-12-19(14-26-11-5-8-20(26)15-27)24(25-23(16)17)18-9-10-21(28-2)22(13-18)29-3/h4,6-7,9-10,12-13,20,27H,5,8,11,14-15H2,1-3H3/t20-/m0/s1
• InChIKey: BMMSLGHFKVBCNK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(3,4-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7549886
• LogD (pH = 7.4): 2.1864738
• Log P: 4.078914
• 摩尔折射率: 114.7573 cm^3
• 极化性: 47.22763 Å^3
• 极化表面积: 54.82 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: 1
• Log P: 3.62
• LOG S: -4.14
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6