1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid

• ChemBase编号: 310525
• 分子式: C11H19NO2
• 平均质量: 197.27406
• 单一同位素质量: 197.14157885
• SMILES: C1(N2CCCC2)(C(=O)O)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C11H19NO2/c13-10(14)11(6-2-1-3-7-11)12-8-4-5-9-12/h1-9H2,(H,13,14)
• InChIKey: SRNXKDPXXNZGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid
• 别名: 1-pyrrolidin-1-ylcyclohexanecarboxylic acid

登记号

• MDL号: MFCD05230471

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62955004
• LogD (pH = 7.4): -0.62949705
• Log P: -0.62947595
• 摩尔折射率: 54.6677 cm^3
• 极化性: 21.574009 Å^3
• 极化表面积: 40.54 Å^2