6,12-Dioxo-5,6,11,12-tetrahydro-dibenzo[b,f]azocine-9-carboxylic acid amide | 875896-24-5

• 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: 6,12-Dioxo-5,6,11,12-tetrahydro-dibenzo[b,f]azocine-9-carboxylic acid amide
• 英文别名: 6,12-dioxo-5,11-dihydrobenzo[c][1]benzazocine-9-carboxamide
• CAS: 875896-24-5
• 化学式: C₁₆H₁₂N₂O₃
• 分子量: 280.283
• InChiKey: HCHPGGLKYYFFAH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.78
• 重原子数：
  21.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  89.26
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  6,12-Dioxo-5,6,11,12-tetrahydro-dibenzo[b,f]azocine-9-carboxylic acid amide 在 盐酸 、 dimethyl sulfide borane 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 (Z)-5-Acetyl-5,6-dihydro-dibenzo[b,f]azocine-9-carboxylic acid amide
  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：

  1-oxo-indan-5-carboxylic acid amide 在 硫酸 、 溶剂黄146 、 间氯过氧苯甲酸 作用下， 以 乙醇 、 二氯甲烷 、 甲苯 为溶剂， 生成 6,12-Dioxo-5,6,11,12-tetrahydro-dibenzo[b,f]azocine-9-carboxylic acid amide
  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