(2R)-5-oxo-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}pyrrolidine-2-carboxamide

• ChemBase编号: 841652
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)NCc2ncccc2)c(NC(=O)[C@@H]2NC(=O)CC2)cccc1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)Nc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H18N4O3/c23-16-9-8-15(21-16)18(25)22-14-7-2-1-6-13(14)17(24)20-11-12-5-3-4-10-19-12/h1-7,10,15H,8-9,11H2,(H,20,24)(H,21,23)(H,22,25)/t15-/m1/s1
• InChIKey: TYXWBCDKEUHOBM-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-oxo-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-5-oxo-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}pyrrolidine-2-carboxamide
• 别名: (2R)-5-oxo-N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.824302
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.83924955
• LogD (pH = 7.4): 0.85684437
• Log P: 0.8572211
• 摩尔折射率: 92.2737 cm^3
• 极化性: 34.611153 Å^3
• 极化表面积: 100.19 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: 3
• Log P: -0.05
• LOG S: -1.64
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5