1-[(cyclopentylcarbamoyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase编号: 38235
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: c1(cn(c(=O)cc1)CC(=O)NC1CCCC1)C(=O)O
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C13H16N2O4/c16-11(14-10-3-1-2-4-10)8-15-7-9(13(18)19)5-6-12(15)17/h5-7,10H,1-4,8H2,(H,14,16)(H,18,19)
• InChIKey: XTQSYCFYUAKBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(cyclopentylcarbamoyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(cyclopentylcarbamoyl)methyl]-6-oxopyridine-3-carboxylic acid
• 别名: 1-Cyclopentylcarbamoylmethyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid

登记号

• MDL号: MFCD11902448
• PubChem SID: 161001542
• PubChem CID: 29050846

理论计算性质

• Acid pKa: 3.4193668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1440327
• LogD (pH = 7.4): -3.472928
• Log P: -0.074989535
• 摩尔折射率: 68.1579 cm^3
• 极化性: 25.752014 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false