(3-{[1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 636177
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C25H28N2O2/c1-16-7-8-23-22(11-16)24(17(2)18(3)26-23)25(29)27-10-9-20(14-27)12-19-5-4-6-21(13-19)15-28/h4-8,11,13,20,28H,9-10,12,14-15H2,1-3H3
• InChIKey: DJVNDJZXDHPYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(2,3,6-trimethylquinolin-4-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1568346
• LogD (pH = 7.4): 4.168745
• Log P: 4.168899
• 摩尔折射率: 117.0495 cm^3
• 极化性: 45.633526 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.76
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4