(2R)-1-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 527539
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: n1c(c(CN2[C@@H](C(=O)N)CCC2)cc2c1cc(cc2)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCC[C@@H]1C(=O)N)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN3O2/c1-28-18-9-6-15-11-16(13-26-10-2-3-20(26)22(24)27)21(25-19(15)12-18)14-4-7-17(23)8-5-14/h4-9,11-12,20H,2-3,10,13H2,1H3,(H2,24,27)/t20-/m1/s1
• InChIKey: NTOQSLMKVIGDAD-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.678485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4576108
• LogD (pH = 7.4): 3.2100663
• Log P: 3.840541
• 摩尔折射率: 109.7473 cm^3
• 极化性: 45.347286 Å^3
• 极化表面积: 68.45 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: 2.91
• LOG S: -4.57
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5