3-methyl-3-(2H5)phenylpyrrolidine-2,5-dione

• ChemBase编号: 175678
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: C1C(C(=O)NC1=O)(c1ccccc1)C
• Canonical SMILES: O=C1NC(=O)CC1(C)c1ccccc1
• InChI: InChI=1S/C11H11NO2/c1-11(7-9(13)12-10(11)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,14)
• InChIKey: UDESUGJZUFALAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-(^2H₅)phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-methyl-3-(^2H₅)phenylpyrrolidine-2,5-dione
• 别名: 3-Methyl-3-(phenyl-d5)-2,5-pyrrolidinedione; 2-Methyl-2-(phenyl-d5)succinimide; (+/-)-α-Methyl-α-(phenyl-d5)succinimide; N-Demethylmethsuximide-d5; N-Desmethylmethsuximide-d5; N-Normethsuximide-d5; α-Methyl-α-(phenyl-d5)succinimide; Normesuximide-d5

登记号

• CAS号: 1185130-51-1
• PubChem SID: 164231588
• PubChem CID: 46782593

理论计算性质

• Acid pKa: 10.076927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2393216
• LogD (pH = 7.4): 1.2384306
• Log P: 1.239333
• 摩尔折射率: 51.4519 cm^3
• 极化性: 20.108894 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
• 外观: Off-White to Light Beige Solid
• 熔点: 78-80°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - N720502

A labelled metabolite of calcium channel succinimide antiepileptic drug Methsuximide (M271900). Anticonvulsant.

参考文献

• Herrington, J., et al.: J. Neurophysiol., 68, 213 (1992)
• Steriade, M., et al.: Science, 262, 679 (1992)
• Zhang, Y., et al.: Epilepsy Res., 23, 15 (1992)
• Lee, J., et al.: Biophys. J., 77, 3034 (1992)
• Todorovic, S., et al.: Mol.Pharmacol., 58, 98 (2000)