5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 346
• 分子式: C9H14N2O3
• 平均质量: 198.21906
• 单一同位素质量: 198.10044232
• SMILES: O=C1N(C(=O)NC(=O)C1(CC)CC)C
• Canonical SMILES: CCC1(CC)C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
• InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: metharbital
• 商标名: Endiemal; Endiemalum; Gemonal; Gemonil; Gemonit; Metabarbital; Metarbital [INN-Spanish]; Metarbitale [Dcit]; Methabarbital; Methabarbitone; Metharbital [INN:Jan]; Metharbitalum [INN-Latin]; Metharbitone; Metharbutal; Methylbarbital; N-Methylbarbital
• 别名: Metharbital

登记号

• CAS号: 50-11-3
• PubChem SID: 46508167; 160963809
• PubChem CID: 4099

理论计算性质

JChem

• Acid pKa: 8.747141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9405279
• LogD (pH = 7.4): 0.9218924
• Log P: 0.94077086
• 摩尔折射率: 49.149 cm^3
• 极化性: 19.158152 Å^3
• 极化表面积: 66.48 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: 1.18
• LOG S: -1.01
• 溶解度: 1.95e+01 g/l

分子性质

理化性质

• 溶解度: 1980 mg/L
• 疏水性(logP): 0.6

详细说明

DrugBank - DB00463

• Drug Groups: approved
• Description: Metharbital was patented in 1905 by Emil Fischer working for Merck. It was marketed as Gemonil by Abbott Laboratories. It is a barbiturate anticonvulsant, used in the treatment of epilepsy. It has similar properties to phenobarbital.
• Indication: Metharbital is used for the treatment of epilepsy.
• Pharmacology: Metharbital, a barbiturate, is used for the treatment of short term insomnia. It belongs to a group of medicines called central nervous system (CNS) depressants that induce drowsiness and relieve tension or nervousness. Little analgesia is conferred by barbiturates; their use in the presence of pain may result in excitation.
• Toxicity: Signs of overdose include confusion (severe), decrease in or loss of reflexes, drowsiness (severe), fever, irritability (continuing), low body temperature, poor judgment, shortness of breath or slow or troubled breathing, slow heartbeat, slurred speech, staggering, trouble in sleeping, unusual movements of the eyes, weakness (severe).
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia