5-(cyclohex-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 130312
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: O=C1NC(=O)NC(=O)C1(C1=CCCCC1)CC
• Canonical SMILES: CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
• InChIKey: WTYGAUXICFETTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: cyclobarbital
• 别名: 5-(1-Cyclohexen-1-yl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(1-Cyclohexen-1-yl)-5-ethylbarbituric Acid; 5-Ethyl-5-(1-cyclohexenyl)barbituric Acid; Adorm; Amnosed; Cavonyl; Cyclobarbitone; Cyclodorm; Cyclohexal; Ethylhexabital; Fanodorm; Fanodormo; Hexadorm; Hexemal; Hypnoval; Irifan; Namuron; Palinum; Phanodorm; Phanotal; Philodorm; Praelumin; Pralumin; Pro-Sonil; Sonaform; Sonoform; Tetrahydrophenobarbital; Cyclobarbital

登记号

• CAS号: 52-31-3; 143-76-0
• PubChem SID: 162224591
• PubChem CID: 5838
• ATC码: N05CA10
• CHEMBL: 268164
• Chemspider ID: 5632
• KEGG ID: D07323
• 美国药典/FDA物质标识码: 0M8A98AD9H
• 维基百科标题: Cyclobarbital

理论计算性质

• Acid pKa: 8.140079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4675323
• LogD (pH = 7.4): 1.3968176
• Log P: 1.4685146
• 摩尔折射率: 61.6517 cm^3
• 极化性: 23.677336 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

药理学性质

• 给药途径: Oral
• 排泄: Renal
• 代谢: Hepatic

详细说明

Toronto Research Chemicals - C987775

It has been used as an anesthetic and sedative. Controlled substance (depressant).

参考文献

• Hofrichter, G., et al.: Arzneim.-Forsch., 17, 242 (1967)