| 934420-56-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• CAS: 934420-56-1
• 化学式: C₁₈H₁₃F₃N₂O₅
• 分子量: 394.307
• InChiKey: JWYUUNKMMSWPQF-AZQPONJRSA-N

物化性质

• 沸点：
  632.3±55.0 °C(predicted)
• 密度：
  1.51±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.63
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  104.54
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  正丙胺 、 在 sodium cyanoborohydride 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (1R,2R,6S,7S)-4-(1,7-dimethyl-3,5-dioxo-9-propyl-11-oxa-4,9-diaza-tricyclo[5.3.1.0^2,6]undec-4-yl)-2-trifluoromethyl-benzonitrile
  参考文献：
  名称：

  Design and synthesis of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undec-4-yl]-2-trifluoromethyl-benzonitriles as androgen receptor antagonists

  摘要：

  A novel series of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzo-nitriles has been synthesized. The ability of these compounds to act as antagonists of the androgen receptor was investigated and several were found to have potent activity in vitro and in vivo. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.034
• 作为产物：
  描述：

  4-((1S,2R,6S,7R)-1,7-dimethyl-3,5-dioxo-10-oxa-4-aza-tricyclo[5.2.1.0^2,6]dec-8-en4-yl)-2-trifluoromethyl-benzonitrile 在 臭氧 、 二甲基硫 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Design and synthesis of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undec-4-yl]-2-trifluoromethyl-benzonitriles as androgen receptor antagonists

  摘要：

  A novel series of 4-[3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.0(2,6)]undec-4-yl]-2-trifluoromethyl-benzo-nitriles has been synthesized. The ability of these compounds to act as antagonists of the androgen receptor was investigated and several were found to have potent activity in vitro and in vivo. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.034