(2S)-N-{3-[ethyl(phenyl)carbamoyl]phenyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 859695
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(N(c1ccccc1)CC)c1cc(NC(=O)[C@H]2NC(=O)CC2)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-2-23(16-9-4-3-5-10-16)20(26)14-7-6-8-15(13-14)21-19(25)17-11-12-18(24)22-17/h3-10,13,17H,2,11-12H2,1H3,(H,21,25)(H,22,24)/t17-/m0/s1
• InChIKey: BRWNEUVFNMYWID-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{3-[ethyl(phenyl)carbamoyl]phenyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{3-[ethyl(phenyl)carbamoyl]phenyl}-5-oxopyrrolidine-2-carboxamide
• 别名: (2S)-N-(3-{[ethyl(phenyl)amino]carbonyl}phenyl)-5-oxopyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.827841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8573892
• LogD (pH = 7.4): 1.8572474
• Log P: 1.857391
• 摩尔折射率: 99.7631 cm^3
• 极化性: 37.50588 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.4
• LOG S: -2.96
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5