7-[4-(5-(3,5-dimethylphenyl)-4-{2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl}-1H-pyrrol-3-yl)-2,2-dimethylbutanoyl]-7-azabicyclo[2.2.1]heptane | 863561-54-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 7-[4-(5-(3,5-dimethylphenyl)-4-{2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl}-1H-pyrrol-3-yl)-2,2-dimethylbutanoyl]-7-azabicyclo[2.2.1]heptane
• 英文别名: 3-[3,3-dimethyl-4-oxo-4-(7-azabicyclo[2.2.1]heptan-7-yl)butyl]-4-[2-{4-(pyrrolidin-1-ylcarbonylmethyl)piperazin-1-yl}ethyl]-5-(3,5-dimethylphenyl)-1H-pyrrole；1-(7-azabicyclo[2.2.1]heptan-7-yl)-4-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1H-pyrrol-3-yl]-2,2-dimethylbutan-1-one
• CAS: 863561-54-0
• 化学式: C₃₆H₅₃N₅O₂
• 分子量: 587.849
• InChiKey: SMFNXSJLHHVWDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  43
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  62.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  7-[4-(5-(3,5-dimethylphenyl)-4-{2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl}-1H-pyrrol-3-yl)-2,2-dimethylbutanoyl]-7-azabicyclo[2.2.1]heptane 在 N-氯代丁二酰亚胺 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以22%的产率得到2-chloro-3-[3,3-dimethyl-4-oxo-4-(7-azabicyclo[2.2.1]heptan-7-yl)butyl]-4-[2-{4-(pyrrolidin-1-ylcarbonylmethyl)piperazin-1-yl}ethyl]-5-(3,5-dimethylphenyl)-1H-pyrrole
  参考文献：
  名称：

  [EN] PYRROLE DERIVATIVES AS GONADOTROPIN RELEASING HORMONE (GNRH) ANTAGONISTS
  [FR] DERIVES DE PYRROLE UTILISES EN TANT QU'ANTAGONISTES DE L'HORMONE LIBERANT DE LA GONADOTROPHINE (GNRH)

  摘要：

  这项发明涉及一组新型噻吩-吡咯烯化合物，其化学式为（I），其中：R1、R2、R3、R4、M 和 R5 如规范中所定义，作为促性腺激素释放激素拮抗剂。化学式（I）的新型化合物也被要求。该发明还涉及所述化合物的药物配方、使用所述化合物的治疗方法以及所述化合物的制备方法。

  公开号：

  WO2005079805A1
• 作为产物：
  描述：

  2-[2-(7-azabicyclo[2.2.1]hept-7-yl)-1,1-dimethyl-2-oxoethyl]-5-(3,5-dimethylphenyl)-4-{2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl}-6H-thieno[2,3-b]pyrrole 在 乙醇 、 镍 作用下， 反应 72.0h， 以35%的产率得到7-[4-(5-(3,5-dimethylphenyl)-4-{2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl}-1H-pyrrol-3-yl)-2,2-dimethylbutanoyl]-7-azabicyclo[2.2.1]heptane
  参考文献：
  名称：

  Fischer synthesis of isomeric thienopyrrole LHRH antagonists

  摘要：

  As part of a structure-activity exploration into LHRH antagonists, structures containing the thieno[2,3b]pyrrole core were identified as potent antagonists. This letter describes the employment of the Fischer synthesis to access this thienopyrrole and isorneric final compounds. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.05.007

文献信息

• Pyrrole derivatives as gonadotropin releasing hormone (gnrh) antagonists
  申请人：Harris Steven Craig

  公开号：US20070185106A1

  公开（公告）日：2007-08-09

  The invention relates to a group of novel thieno-pyrrole compounds of formula (I) wherein: R 1 , R 2 , R 3 , R 4 M, and R 5 are as defined in the specification, as inter alia, gonadotrophin releasing hormone antagonists. Novel compounds of formula (I) are also claimed. The invention also relates to pharmaceutical formulations of said compounds, methods of treatment using said compounds and to processes for the preparation of said compounds.