(2S)-5-oxo-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 381454
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1[C@H](C(=O)Nc2cc(NC(=O)Cc3ccccc3)ccc2)CCC1=O
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H19N3O3/c23-17-10-9-16(22-17)19(25)21-15-8-4-7-14(12-15)20-18(24)11-13-5-2-1-3-6-13/h1-8,12,16H,9-11H2,(H,20,24)(H,21,25)(H,22,23)/t16-/m0/s1
• InChIKey: MVXVTSNSWGFPBP-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-oxo-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-5-oxo-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-2-carboxamide
• 别名: (2S)-5-oxo-N-{3-[(phenylacetyl)amino]phenyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.096361
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6166815
• LogD (pH = 7.4): 1.6166049
• Log P: 1.6166824
• 摩尔折射率: 95.95 cm^3
• 极化性: 35.690884 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.28
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5