5-oxo-1-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 543512
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC1(N2CCCCC2)CCCC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C16H26N2O3/c19-14-10-13(15(20)21)11-17(14)12-16(6-2-3-7-16)18-8-4-1-5-9-18/h13H,1-12H2,(H,20,21)
• InChIKey: HDTUZHOUKRPMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{[1-(piperidin-1-yl)cyclopentyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[(1-piperidin-1-ylcyclopentyl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1991134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5773045
• LogD (pH = 7.4): -1.5622473
• Log P: -1.5612202
• 摩尔折射率: 79.7044 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.92
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4