3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

• ChemBase编号: 312623
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: C1(C(C(C(=O)NCC)CC1)(C)C)(C(=O)O)C
• Canonical SMILES: CCNC(=O)C1CCC(C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C12H21NO3/c1-5-13-9(14)8-6-7-12(4,10(15)16)11(8,2)3/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16)
• InChIKey: KUBXPGRPHGZSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC传统名: 3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• 别名: 3-[(ethylamino)carbonyl]-1,2,2-trimethylcyclopentanecarboxylic acid

登记号

• CAS号: 627844-39-7
• MDL号: MFCD06308278

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68485314
• LogD (pH = 7.4): -1.0928049
• Log P: 1.5849543
• 摩尔折射率: 60.477 cm^3
• 极化性: 23.85177 Å^3
• 极化表面积: 66.4 Å^2