2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 311923
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: MDYLQMLQBRWTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid
• 别名: 2-[(tert-butylamino)carbonyl]cyclohexanecarboxylic acid

登记号

• CAS号: 69049-86-1
• MDL号: MFCD07700900

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7198244
• LogD (pH = 7.4): -1.0579871
• Log P: 1.5835941
• 摩尔折射率: 60.6103 cm^3
• 极化性: 23.85177 Å^3
• 极化表面积: 66.4 Å^2