5,5-bis[(2H5)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione

• ChemBase编号: 159654
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: C1(C(=O)NC(=O)NC1=O)(CC=C)CC=C
• Canonical SMILES: C=CCC1(CC=C)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
• InChIKey: FDQGNLOWMMVRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-bis[(^2H₅)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5,5-bis[(^2H₅)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione
• 别名: 5,5-Di-2-propen-1-yl-2,4,6(1H,3H,5H)-pyrimidinetrione-d10; 5,5-Diallylbarbituric Acid-d10; Allobarbitone-d10; Allylbarbitural-d10; Alnox-d10; Barballyl-d10; Barbidal-d10; Curral-d10; Diadol-d10; Dial-d10; Dial (barbiturate)-d10; Diallylbarbital-d10; Diallylbarbituric Acid-d10; Diallymal-d10; Dorm-d10; Dormallyl-d10; Malil-d10; Malilum-d10; NSC 9324-d10; Novallyl-d10; Allobarbital-d10

登记号

• PubChem SID: 162253789
• PubChem CID: 71313080

理论计算性质

• Acid pKa: 8.478343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9978051
• LogD (pH = 7.4): 0.9638422
• Log P: 0.9982562
• 摩尔折射率: 53.5425 cm^3
• 极化性: 20.483736 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A544502

Labelled Allobarbital, a barbiturate derivative that is primarily used as an anticonvulsant. Allobarbital also shows hypnotic activity and is used to boost the activity of analgesic drugs. Studies show that Allobarbital is an effective promoters of hepato

参考文献

• Tateoka, Y. et al.: Yakug. Zas., 106, 504 (1986)
• Crawford, J.M. et al.: Neuropharmacology, 9, 31 (1986)
• Rice, J.M. et al.: Carcinogenesis, 15, 395 (1986)