1-[4-(2-oxopyrrolidin-1-yl)butanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 474456
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)CCCN2C(=O)CCC2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C17H26N2O4/c1-2-8-17(16(22)23)9-5-12-19(13-17)15(21)7-4-11-18-10-3-6-14(18)20/h2H,1,3-13H2,(H,22,23)
• InChIKey: NGJYDBSQRLSKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-oxopyrrolidin-1-yl)butanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(2-oxopyrrolidin-1-yl)butanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.401934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4714874
• LogD (pH = 7.4): -2.2281983
• Log P: 0.6583153
• 摩尔折射率: 86.2842 cm^3
• 极化性: 33.317814 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.35
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7