ethyl 2-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-2-yl}acetate

• ChemBase编号: 514208
• 分子式: C13H19N3O6S
• 平均质量: 345.37146
• 单一同位素质量: 345.09945634
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H19N3O6S/c1-2-22-11(17)7-9-5-3-4-6-16(9)23(20,21)10-8-14-13(19)15-12(10)18/h8-9H,2-7H2,1H3,(H2,14,15,18,19)
• InChIKey: IDPUBNOAZGBDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-[1-(2,4-dioxo-1,3-dihydropyrimidin-5-ylsulfonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)sulfonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 9.256829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.617411
• LogD (pH = 7.4): -0.62326425
• Log P: -0.61733586
• 摩尔折射率: 80.021 cm^3
• 极化性: 31.716223 Å^3
• 极化表面积: 121.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -3.7
• 极化表面积: 129.4 Å^2
• 可自由旋转的化学键: 5