1-{3-[2-(methylcarbamoyl)ethyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 625323
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-16-13(18)6-5-10-3-2-4-12(7-10)17-9-11(15(20)21)8-14(17)19/h2-4,7,11H,5-6,8-9H2,1H3,(H,16,18)(H,20,21)
• InChIKey: CGTKGCVZVWILRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.175658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1620222
• LogD (pH = 7.4): -2.8701432
• Log P: 0.1797276
• 摩尔折射率: 75.6456 cm^3
• 极化性: 29.143076 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.6
• LOG S: -1.83
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5