3-(3-methylbut-2-en-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid

• ChemBase编号: 780047
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C1(C(=O)O)(CN(CCN2C(=O)CCC2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)CCN1CCCC1=O)C(=O)O)C
• InChI: InChI=1S/C17H28N2O3/c1-14(2)6-8-17(16(21)22)7-4-9-18(13-17)11-12-19-10-3-5-15(19)20/h6H,3-5,7-13H2,1-2H3,(H,21,22)
• InChIKey: GQQPZCJBXMTDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7826395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0721298
• LogD (pH = 7.4): -1.0698361
• Log P: -1.0672536
• 摩尔折射率: 87.1042 cm^3
• 极化性: 33.594738 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.49
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6