(2R)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 645373
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(CN2[C@@H](C(=O)N)CCC2)cc2c1c(ccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C23H25N3O2/c1-15-5-3-6-17-13-18(14-26-12-4-7-20(26)23(24)27)22(25-21(15)17)16-8-10-19(28-2)11-9-16/h3,5-6,8-11,13,20H,4,7,12,14H2,1-2H3,(H2,24,27)/t20-/m1/s1
• InChIKey: GKABDJOACXHYCS-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-D-prolinamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.986448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2775141
• LogD (pH = 7.4): 3.0424156
• Log P: 3.7499175
• 摩尔折射率: 109.9837 cm^3
• 极化性: 45.306793 Å^3
• 极化表面积: 68.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 68.45 Å^2