methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]acetate

• ChemBase编号: 311245
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: N1(C(=O)CC(C1=O)NCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CNC1CC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C13H14N2O4/c1-19-12(17)8-14-10-7-11(16)15(13(10)18)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3
• InChIKey: JCVSLSAFAIQADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]acetate
• IUPAC传统名: methyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]acetate
• 别名: methyl N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)glycinate

登记号

• CAS号: 471917-05-2
• MDL号: MFCD01975325

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.087749705
• LogD (pH = 7.4): 0.122123964
• Log P: 0.122580454
• 摩尔折射率: 65.5797 cm^3
• 极化性: 26.097286 Å^3
• 极化表面积: 75.71 Å^2