1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 312193
• 分子式: C11H19NO3
• 平均质量: 213.27346
• 单一同位素质量: 213.13649347
• SMILES: C1(C(C(C(=O)NC)CC1)(C)C)(C(=O)O)C
• Canonical SMILES: CNC(=O)C1CCC(C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C11H19NO3/c1-10(2)7(8(13)12-4)5-6-11(10,3)9(14)15/h7H,5-6H2,1-4H3,(H,12,13)(H,14,15)
• InChIKey: OLOKREPGYJVILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylic acid
• 别名: 1,2,2-trimethyl-3-[(methylamino)carbonyl]cyclopentanecarboxylic acid

登记号

• CAS号: 108879-65-8
• MDL号: MFCD06308277

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27895364
• LogD (pH = 7.4): -1.4970746
• Log P: 1.2281463
• 摩尔折射率: 55.7284 cm^3
• 极化性: 22.019754 Å^3
• 极化表面积: 66.4 Å^2