3-carbamoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid

• ChemBase编号: 307692
• 分子式: C10H17NO3
• 平均质量: 199.24688
• 单一同位素质量: 199.12084341
• SMILES: C1(C(C(C(=O)N)CC1)(C)C)(C(=O)O)C
• Canonical SMILES: NC(=O)C1CCC(C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C10H17NO3/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H2,11,12)(H,13,14)
• InChIKey: NPCHNZVQOCCEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC传统名: 3-carbamoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
• 别名: 3-(aminocarbonyl)-1,2,2-trimethylcyclopentanecarboxylic acid

登记号

• CAS号: 330944-28-0
• MDL号: MFCD01624174

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0020054255
• LogD (pH = 7.4): -1.774138
• Log P: 1.0044702
• 摩尔折射率: 50.8317 cm^3
• 极化性: 20.189966 Å^3
• 极化表面积: 80.39 Å^2