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

• ChemBase编号: 1182
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: O=C1NC(=O)NC(=O)C1(C1=CCCCCC1)CC
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1
• InChI: InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
• InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohept-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: heptabarbital
• 别名: Heptabarbitone; Heptbarbital; Heptabarbum; Heptamalum; Heptabarb; Heptadorm; Heptamal; Medomine; Medapan; Heptabarbital; G-475; Heptabarb

登记号

• CAS号: 509-86-4
• PubChem SID: 46508321; 160964644
• PubChem CID: 10518
• ATC码: N05CA11
• CHEMBL: 468837
• Chemspider ID: 10081
• DrugBank ID: DB01354
• KEGG ID: C17725
• 美国药典/FDA物质标识码: V10R70ML23
• 维基百科标题: Heptabarb

理论计算性质

JChem

• Acid pKa: 8.140079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9121009
• LogD (pH = 7.4): 1.8413862
• Log P: 1.9130832
• 摩尔折射率: 66.2527 cm^3
• 极化性: 25.507755 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

ALOGPS 2.1

• Log P: 2.41
• LOG S: -2.89
• 溶解度: 3.24e-01 g/l

分子性质

理化性质

• 溶解度: 0.25 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• 疏水性(logP): 2.03 [HANSCH,C ET AL. (1995)]

药理学性质

• 给药途径: Oral
• 生物利用度: 83%
• 排泄: Renal
• 半衰期: 6.1-11.2 hours
• 代谢: Hepatic

详细说明

DrugBank - DB01354

• Drug Groups: approved
• Description: Heptabarbital is an intermediate or short term barbiturate used mainly for sedation and hypnosis.
• Indication: Used mainly for sedation and hypnosis.
• Toxicity: Symptoms of an overdose typically include sluggishness, incoordination, difficulty in thinking, slowness of speech, faulty judgment, drowsiness or coma, shallow breathing, staggering, and in severe cases coma and death.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• External Links: Wikipedia