6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl(2H8)piperazine-1-carboxylate

• ChemBase编号: 179676
• 分子式: C17H17ClN6O3
• 平均质量: 388.80828
• 单一同位素质量: 388.10506611
• SMILES: c1cnc2c(n1)C(=O)N(C2OC(=O)N1CCN(CC1)C)c1ncc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)OC1c2nccnc2C(=O)N1c1ccc(cn1)Cl
• InChI: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
• InChIKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl(^2H₈)piperazine-1-carboxylate
• IUPAC传统名: 6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl(^2H₈)piperazine-1-carboxylate
• 别名: 4-Methyl-1-piperazine-d8-carboxylic Acid 6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl Ester; RP-27267-d8; Amoban-d8; Imovane-d8; Limovan-d8; Sopivan-d8; Ximovan-d8; Zimovane; Zopiclone-d8

登记号

• PubChem SID: 164235586
• PubChem CID: 45040708

理论计算性质

• Acid pKa: 13.038308
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.59504867
• LogD (pH = 7.4): 0.6902288
• Log P: 0.80654305
• 摩尔折射率: 95.8855 cm^3
• 极化性: 37.123627 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 178-180°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - Z700502

Cyclopyrrolone member of a family of non-benzodiazepine GABAA receptor agonists. This is a controlled substance (depressant) in the US but not in Canada. Sedative, hypnotic.

参考文献

• Noble, S., et al.: Drugs, 55, 277 (1998)
• Musch, B., et al.: Int. J. Clin. Psychopharmacol., 5, 147 (1998)