(2R)-1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 490646
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(CN2[C@@H](C(=O)N)CCC2)cc2c1cc(cc2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C24H27N3O3/c1-15-6-7-16-12-18(14-27-10-4-5-20(27)24(25)28)23(26-19(16)11-15)17-8-9-21(29-2)22(13-17)30-3/h6-9,11-13,20H,4-5,10,14H2,1-3H3,(H2,25,28)/t20-/m1/s1
• InChIKey: DDAYVCCBRHHILS-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 15.823682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1967251
• LogD (pH = 7.4): 2.951282
• Log P: 3.5922463
• 摩尔折射率: 116.4469 cm^3
• 极化性: 47.788563 Å^3
• 极化表面积: 77.68 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: 2.03
• LOG S: -3.89
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6