3-((6R,11S)-11-hydroxy-8-methoxy-3,6-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methanobenzo[d]azocin-11-yl)benzonitrile

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-((6R,11S)-11-hydroxy-8-methoxy-3,6-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methanobenzo[d]azocin-11-yl)benzonitrile
• 英文别名: 3-[(1R,9R,13S)-13-hydroxy-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzonitrile
• 化学式: C₂₂H₂₄N₂O₂
• 分子量: 348.445
• InChiKey: GUKPHZKQTYPXGU-YPAWHYETSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  56.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  间溴苯甲腈 、 (2R,6S)-8-methoxy-3,6-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methanobenzo[d]azocin-11-one 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 1.67h， 以550 mg的产率得到3-((6R,11R)-11-hydroxy-8-methoxy-3,6-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methanobenzo[d]azocin-11-yl)benzonitrile
  参考文献：
  名称：

  Benzomorphan Analogs and the Use Thereof

  摘要：

  本发明涉及以下所示的Formula I″、Formula IA″、Formula IB″、Formula IC″或Formula ID″的苯吗啡类似物化合物；以及相关的Formula I′、Formula IA′、Formula IB′、Formula IC′或Formula ID′；Formula I、Formula IA、Formula IB、Formula IC或Formula ID；其中R1、R2a、R2b、R3和R4如本文所定义。本发明的化合物可用于治疗疼痛、便秘以及受阿片类和ORL-1受体活性调节的其他疾病。

  公开号：

  US20140135351A1

文献信息

• [EN] BENZOMORPHAN ANALOGS AND THE USE THEREOF<br/>[FR] ANALOGUES DE BENZOMORPHANE ET LEUR UTILISATION
  申请人：PURDUE PHARMA LP

  公开号：WO2014072809A2

  公开（公告）日：2014-05-15

  The present invention is directed to Benzomorphan Analog compounds of the Formula I", Formula IA", Formula IB", Formula IC", or Formula ID" as shown below; and related Formula I', Formula IA', Formula IB', Formula IC', or Formula ID'; Formula I, Formula IA, Formula IB, Formula IC, or Formula ID;wherein R1, R2a, R2b, R3 and R4 are as defined herein Compounds of the Invention are useful for treating pain, constipation, and other conditions modulated by activity of opioid and ORL-1 receptors.
• Benzomorphan Analogs and the Use Thereof
  申请人：LOCKMAN Jeffrey

  公开号：US20140135351A1

  公开（公告）日：2014-05-15

  The present invention is directed to Benzomorphan Analog compounds of the Formula I″, Formula IA″, Formula IB″, Formula IC″, or Formula ID″ as shown below; and related Formula I′, Formula IA′, Formula IB′, Formula IC′, or Formula ID′; Formula I, Formula IA, Formula IB, Formula IC, or Formula ID; wherein R 1 , R 2a , R 2b , R 3 and R 4 are as defined herein. Compounds of the Invention are useful for treating pain, constipation, and other conditions modulated by activity of opioid and ORL-1 receptors.

  本发明涉及以下所示的Formula I″、Formula IA″、Formula IB″、Formula IC″或Formula ID″的苯吗啡类似物化合物；以及相关的Formula I′、Formula IA′、Formula IB′、Formula IC′或Formula ID′；Formula I、Formula IA、Formula IB、Formula IC或Formula ID；其中R1、R2a、R2b、R3和R4如本文所定义。本发明的化合物可用于治疗疼痛、便秘以及受阿片类和ORL-1受体活性调节的其他疾病。