1-{2,6-dioxabicyclo[3.2.0]heptan-3-yl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 191596
• 分子式: C10H12N2O4
• 平均质量: 224.21328
• 单一同位素质量: 224.07970687
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C)C1OC2C(C1)OC2
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)C1OC2C(C1)OC2
• InChI: InChI=1S/C10H12N2O4/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(16-8)4-15-6/h3,6-8H,2,4H2,1H3,(H,11,13,14)
• InChIKey: OAWLMYIJZBBZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,6-dioxabicyclo[3.2.0]heptan-3-yl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2,6-dioxabicyclo[3.2.0]heptan-3-yl}-5-methyl-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164247506
• PubChem CID: 264088

理论计算性质

• Acid pKa: 9.960326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04263511
• LogD (pH = 7.4): 0.041470006
• Log P: 0.042649984
• 摩尔折射率: 51.9019 cm^3
• 极化性: 20.674318 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds