3-[(2,2,2-2H3)ethyl]-3-methylpyrrolidine-2,5-dione

• ChemBase编号: 168297
• 分子式: C7H11NO2
• 平均质量: 141.16774
• 单一同位素质量: 141.0789786
• SMILES: C1C(C(=O)NC1=O)(CC)C
• Canonical SMILES: CC1(CC)CC(=O)NC1=O
• InChI: InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)
• InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2,2-^2H₃)ethyl]-3-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-[(2,2,2-^2H₃)ethyl]-3-methylpyrrolidine-2,5-dione
• 别名: 3-(Ethyl-d3)-3-methyl-2,5-pyrrolidinedione; 2-(Ethyl-d3)-2-methylsuccinimide; Atysmal-d3; Capitus-d3; Emeside-d3; Etosuximid-d3; H 940; -d3 Mesentol-d3; NSC 64013-d3; Simatin-d3; Succimal-d3; Succimitin-d3; Suxilep-d3; Suximal-d3; Ethosuximide-d3

登记号

• CAS号: 1189703-33-0
• PubChem SID: 162262429
• PubChem CID: 46781517

理论计算性质

• Acid pKa: 10.726963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.55009514
• LogD (pH = 7.4): 0.5498955
• Log P: 0.5500977
• 摩尔折射率: 35.9579 cm^3
• 极化性: 14.211085 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 42-44°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E890442

Anticonvulsant.

参考文献

• Sato, S., et al.: Neurology, 32, 157 (1982)
• Wallance, S.J., et al.: Neurol. Clin., 4, 601 (1982)