3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanoic acid

• ChemBase编号: 124505
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: N1(C(=O)C(CC1=O)(c1ccccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)CC(C1=O)(C)c1ccccc1
• InChI: InChI=1S/C14H15NO4/c1-14(10-5-3-2-4-6-10)9-11(16)15(13(14)19)8-7-12(17)18/h2-6H,7-9H2,1H3,(H,17,18)
• InChIKey: HJJOGIJWCDBDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanoic acid
• IUPAC传统名: 3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanoic acid
• 别名: 3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanoic acid

登记号

• PubChem SID: 162218858
• PubChem CID: 43437444

理论计算性质

• Acid pKa: 4.212893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12848578
• LogD (pH = 7.4): -1.8466372
• Log P: 1.1780051
• 摩尔折射率: 67.1326 cm^3
• 极化性: 26.169182 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true