9-bromo-5,11-dihydrobenzo[c][1]benzazocine-6,12-dione | 875896-22-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 9-bromo-5,11-dihydrobenzo[c][1]benzazocine-6,12-dione
• CAS: 875896-22-3
• 化学式: C₁₅H₁₀BrNO₂
• 分子量: 316.154
• InChiKey: USQGMVSSEYXLTK-UHFFFAOYSA-N

物化性质

• 沸点：
  405.5±45.0 °C(Predicted)
• 密度：
  1.529±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.44
• 重原子数：
  19.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  46.17
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  9-bromo-5,11-dihydrobenzo[c][1]benzazocine-6,12-dione 在 Rh on carbon 盐酸 、 dimethyl sulfide borane 、 氢气 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 生成 1-(9-bromo-11,12-dihydro-6H-dibenzo[b,f]azocin-5-yl)-ethanone
  参考文献：
  名称：

  Identification of a novel series of tetrahydrodibenzazocines as inhibitors of 17β-hydroxysteroid dehydrogenase type 3

  摘要：

  A novel series of 17 beta-hydroxysteroid dehydrogenase type 3 (17 beta-HSD3) inhibitors has been identified. These inhibitors, based on a dibenzazocine core, exhibited picomolar to low nanomolar inhibition of 17 beta-HSD3 in cell-free enzymatic as well as in cell-based transcriptional reporter assays. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.039
• 作为产物：
  描述：

  2-bromo-5,10-dihydro-indeno[1,2-b]indole 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 生成 9-bromo-5,11-dihydrobenzo[c][1]benzazocine-6,12-dione
  参考文献：
  名称：

  Identification of a novel series of tetrahydrodibenzazocines as inhibitors of 17β-hydroxysteroid dehydrogenase type 3

  摘要：

  A novel series of 17 beta-hydroxysteroid dehydrogenase type 3 (17 beta-HSD3) inhibitors has been identified. These inhibitors, based on a dibenzazocine core, exhibited picomolar to low nanomolar inhibition of 17 beta-HSD3 in cell-free enzymatic as well as in cell-based transcriptional reporter assays. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.039