1-{2-[(2-ethylphenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 756157
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-2-11-5-3-4-6-13(11)17-14(19)7-8-18-10-12(16(21)22)9-15(18)20/h3-6,12H,2,7-10H2,1H3,(H,17,19)(H,21,22)
• InChIKey: NQSFBWLFFBFXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-ethylphenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(2-ethylphenyl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{3-[(2-ethylphenyl)amino]-3-oxopropyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.873409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5013291
• LogD (pH = 7.4): -2.0971198
• Log P: 1.1300068
• 摩尔折射率: 81.944 cm^3
• 极化性: 30.90344 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.72
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6