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

• ChemBase编号: 649304
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: C1(C(=O)O)(CN(CCN2C(=O)CCC2)CCC1)CC1CC1
• Canonical SMILES: O=C1CCCN1CCN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C16H26N2O3/c19-14-3-1-8-18(14)10-9-17-7-2-6-16(12-17,15(20)21)11-13-4-5-13/h13H,1-12H2,(H,20,21)
• InChIKey: FVQFLOVSUMQDCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6721315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5744153
• LogD (pH = 7.4): -1.5725713
• Log P: -1.5706011
• 摩尔折射率: 79.851 cm^3
• 极化性: 31.281229 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: 1.49
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6