5-(2-bromoprop-2-en-1-yl)-1-methyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 130304
• 分子式: C11H15BrN2O3
• 平均质量: 303.1524
• 单一同位素质量: 302.02660435
• SMILES: O=C1N(C(=O)NC(=O)C1(CC(=C)Br)C(C)C)C
• Canonical SMILES: BrC(=C)CC1(C(C)C)C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)
• InChIKey: WGMASVSHOSNKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-bromoprop-2-en-1-yl)-1-methyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: narcobarbital sodium salt
• 别名: 5-(2-Bromo-2-propen-1-yl)-1-methyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(2-Bromoallyl)-5-isopropyl-1-methylbarbituric Acid; Enibomal; Narcobarbital; Narcodorm; Narcovene; Narcovene S; Narkotal; Pronarcon; Narcobarbital

登记号

• CAS号: 125-55-3
• PubChem SID: 162224583
• PubChem CID: 18735
• ATC码: N01AG01
• CHEMBL: 92963
• Chemspider ID: 17691
• KEGG ID: C17722
• 维基百科标题: Narcobarbital

理论计算性质

• Acid pKa: 8.490758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.613496
• LogD (pH = 7.4): 1.5804534
• Log P: 1.6139343
• 摩尔折射率: 66.0309 cm^3
• 极化性: 25.430593 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N378800

A Barbituric acid derivative.

参考文献

• Walters, W., et al.: Drug Discov. Today, 3, 160 (1998)
• Gozalbes, R., et al.: Antimicrob. Agents Chemother., 44, 2764 (1998)
• Molnar, L., et al.: Bioorg. Med. Chem. Lett.,12, 419 (1998)