1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 307875
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-2-10-3-5-11(6-4-10)8-15-9-12(14(17)18)7-13(15)16/h3-6,12H,2,7-9H2,1H3,(H,17,18)
• InChIKey: YLEUWWPOJSSBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(4-ethylbenzyl)-5-oxopyrrolidine-3-carboxylic acid

登记号

• CAS号: 824981-40-0
• MDL号: MFCD06623271

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3962406
• LogD (pH = 7.4): -1.3212391
• Log P: 1.705182
• 摩尔折射率: 67.4953 cm^3
• 极化性: 25.983265 Å^3
• 极化表面积: 57.61 Å^2