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

• ChemBase编号: 166625
• 分子式: C16H15ClN6O3
• 平均质量: 374.7817
• 单一同位素质量: 374.08941605
• SMILES: c1cnc2c(n1)C(=O)N(C2OC(=O)N1CCNCC1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)N1C(OC(=O)N2CCNCC2)c2c(C1=O)nccn2
• InChI: InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2
• InChIKey: CGSFZSTXVVJLIX-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 (2,2,3,3,5,5,6,6-^2H₈)piperazine-1-carboxylate
• IUPAC传统名: 6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl (2,2,3,3,5,5,6,6-^2H₈)piperazine-1-carboxylate
• 别名: (Piperazine-d8)-1-carboxylic Acid 6-(5-Chloro-pyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5yl Ester Dihydrochloride; N-Desmethyl Zopiclone-d8 Dihydrochloride

登记号

• PubChem SID: 162260758
• PubChem CID: 45038909

理论计算性质

• Acid pKa: 13.038311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8449942
• LogD (pH = 7.4): -0.13213865
• Log P: 0.42349508
• 摩尔折射率: 90.5908 cm^3
• 极化性: 35.29894 Å^3
• 极化表面积: 100.55 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: Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: 220-223°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D296772

A labelled metabolite of Zopiclone (Z700500).

参考文献

• Fernandez, C., et al.: Clin. Pharmacokinet., 29, 431 (1995)
• Nordgren, H., et al.: Ther. Drug Monit., 24, 410 (1995)