3-methoxy-11,12-dihydro-6H-benzo[c][1,6]benzothiazocine | 875896-02-9

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 3-methoxy-11,12-dihydro-6H-benzo[c][1,6]benzothiazocine
• CAS: 875896-02-9
• 化学式: C₁₅H₁₅NOS
• 分子量: 257.356
• InChiKey: OWNCZIGXHTXKGB-UHFFFAOYSA-N

物化性质

• 沸点：
  437.2±45.0 °C(Predicted)
• 密度：
  1.164±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.91
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  21.26
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-methoxy-11,12-dihydro-6H-benzo[c][1,6]benzothiazocine 、 乙酸酐 在 4-二甲氨基吡啶 作用下， 以 甲苯 为溶剂， 生成 1-(3-Methoxy-6,11-dihydrobenzo[c][1,6]benzothiazocin-12-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：

  邻甲基苯甲酸甲酯 在 咪唑 、 N-溴代丁二酰亚胺(NBS) 、 锂硼氢 、 (C₆H₅CO)O₂ 、 triphenylphosphine dibromide 1:1 addition complex 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-methoxy-11,12-dihydro-6H-benzo[c][1,6]benzothiazocine
  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