(2R)-N1-(2-methylquinolin-8-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 502157
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C(=O)(N1[C@@H](C(=O)N)CCC1)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C16H18N4O2/c1-10-7-8-11-4-2-5-12(14(11)18-10)19-16(22)20-9-3-6-13(20)15(17)21/h2,4-5,7-8,13H,3,6,9H2,1H3,(H2,17,21)(H,19,22)/t13-/m1/s1
• InChIKey: GHVSRYAQAMIPCS-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N1-(2-methylquinolin-8-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2R)-N1-(2-methylquinolin-8-yl)pyrrolidine-1,2-dicarboxamide
• 别名: (2R)-N~1~-(2-methylquinolin-8-yl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.714441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8888367
• LogD (pH = 7.4): 0.902386
• Log P: 0.90258205
• 摩尔折射率: 83.097 cm^3
• 极化性: 32.566097 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.17
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2