1-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 171298
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: C1(=O)N(C(=O)C(C(=O)N1)(C(CCC)C)CC=C)O
• Canonical SMILES: CCCC(C1(CC=C)C(=O)NC(=O)N(C1=O)O)C
• InChI: InChI=1S/C12H18N2O4/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14(18)10(12)16/h5,8,18H,2,4,6-7H2,1,3H3,(H,13,15,17)
• InChIKey: TYYWAPULIILYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• 别名: 3-Hydroxy-5-(1-methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione; N-Hydroxy Secobarbital

登记号

• PubChem SID: 164227208
• PubChem CID: 71749338

理论计算性质

• Acid pKa: 7.2587004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0231822
• LogD (pH = 7.4): 1.6561357
• Log P: 2.0306501
• 摩尔折射率: 64.4126 cm^3
• 极化性: 25.05704 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H953475

A metabolite of Secobarbital (S235000). Controlled substance.