1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase编号: 28620
• 分子式: C11H15N3O6S
• 平均质量: 317.3183
• 单一同位素质量: 317.06815622
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H15N3O6S/c1-6-8(9(15)13-11(18)12-6)21(19,20)14-4-2-3-7(5-14)10(16)17/h7H,2-5H2,1H3,(H,16,17)(H2,12,13,15,18)
• InChIKey: ZQYUZXRSDJNQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-ylsulfonyl)piperidine-3-carboxylic acid
• 别名: 1-[(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin -5-yl)sulfonyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD09972065
• PubChem SID: 160991927
• PubChem CID: 4290756

理论计算性质

• Acid pKa: 3.6971116
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1157134
• LogD (pH = 7.4): -4.6239014
• Log P: -1.3140763
• 摩尔折射率: 71.9541 cm^3
• 极化性: 27.861977 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 2
• 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