5H,6H,7H,8H,9H-pyrido[3,2-b]azepine-6,9-dione

• ChemBase编号: 177163
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: C1C(=O)c2c(NC(=O)C1)cccn2
• Canonical SMILES: O=C1CCC(=O)c2c(N1)cccn2
• InChI: InChI=1S/C9H8N2O2/c12-7-3-4-8(13)11-6-2-1-5-10-9(6)7/h1-2,5H,3-4H2,(H,11,13)
• InChIKey: UQNHEOOEYBDZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5H,6H,7H,8H,9H-pyrido[3,2-b]azepine-6,9-dione
• IUPAC传统名: 5H,7H,8H-pyrido[3,2-b]azepine-6,9-dione
• 别名: 7,8-Dihydro-5H-pyrido[3,2-b]azepine-6,9-dione; 5H-Pyrido[3,2-b]azepine-6,9-(7H,8H)-dione

登记号

• CAS号: 676596-63-7
• PubChem SID: 164233073
• PubChem CID: 45789391

理论计算性质

• Acid pKa: 11.751199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63477564
• LogD (pH = 7.4): 0.63496876
• Log P: 0.63499004
• 摩尔折射率: 47.0445 cm^3
• 极化性: 17.358688 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol

详细说明

Toronto Research Chemicals - P991710

A synthetic intermediate for the synthesis of 1-Azakenpaullone and other Kenpaullone derivatives.

参考文献

• Kunick, C., et al.: Bioorg. Med. Chem. Lett., 14, 413 (2004)
• Stukenbrock, H., et al.: J. Med. Chem., 51, 2196 (2004)