5-hydroxy-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 185722
• 分子式: C12H14N2O6
• 平均质量: 282.24936
• 单一同位素质量: 282.08518618
• SMILES: C1(C2=C(CC(CC2=O)(C)C)O)(C(=O)NC(=O)NC1=O)O
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(O)C1=C(O)CC(CC1=O)(C)C
• InChI: InChI=1S/C12H14N2O6/c1-11(2)3-5(15)7(6(16)4-11)12(20)8(17)13-10(19)14-9(12)18/h15,20H,3-4H2,1-2H3,(H2,13,14,17,18,19)
• InChIKey: AWJRIQFTTBMYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-hydroxy-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164241632
• PubChem CID: 2998967

理论计算性质

• Log P: -1.0305576
• 摩尔折射率: 65.5589 cm^3
• 极化性: 25.194675 Å^3
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 7.2641463
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0379516
• LogD (pH = 7.4): -1.4709272

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds