1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-4-(phenylmethoxy)-1H-indazole-3-carboxamide | 1210745-52-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-4-(phenylmethoxy)-1H-indazole-3-carboxamide
• CAS: 1210745-52-0
• 化学式: C₂₅H₃₀N₄O₂
• 分子量: 418.539
• InChiKey: KWVHDIHZHBHZBJ-ACDBMABISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  31.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  59.39
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  4-hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide 、 溴甲苯 在 sodium carbonate 作用下， 以 丙酮 为溶剂， 反应 5.0h， 以63%的产率得到1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-4-(phenylmethoxy)-1H-indazole-3-carboxamide
  参考文献：
  名称：

  Toward Biophysical Probes for the 5-HT₃ Receptor: Structure−Activity Relationship Study of Granisetron Derivatives

  摘要：

  This report describes the synthesis and biological characterization of novel granisetron derivatives that are antagonists of the human serotonin (5-HT(3)A) receptor. Some of these substituted granisetron derivatives showed low nanomolar binding affinity and allowed the identification of positions on the granisetron core that might be used as attachment points for biophysical tags. A BODIPY fluorophore was appended to one Such position and specifically bound to 5-HT(3)A receptors in mammalian cells.

  DOI：

  10.1021/jm901827x