(2R)-N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 446703
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(c1c(NC(=O)[C@@H]2NC(=O)CC2)cccc1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C20H21N3O3/c1-2-13-7-3-5-9-15(13)22-19(25)14-8-4-6-10-16(14)23-20(26)17-11-12-18(24)21-17/h3-10,17H,2,11-12H2,1H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m1/s1
• InChIKey: LJLUUOKOILWION-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8608675
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5945053
• LogD (pH = 7.4): 2.5943732
• Log P: 2.594507
• 摩尔折射率: 101.5408 cm^3
• 极化性: 37.43215 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: 1.43
• LOG S: -2.98
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5