1-(3-(5-(dimethylamino)naphthalene-1-sulfonamido)propyl)-N-((endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide | 1357569-00-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1-(3-(5-(dimethylamino)naphthalene-1-sulfonamido)propyl)-N-((endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide
• CAS: 1357569-00-6
• 化学式: C₃₂H₄₀N₆O₃S
• 分子量: 588.774
• InChiKey: XPDKHWGJPIAGSI-BKFWDETESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.37
• 重原子数：
  42.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  99.57
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide 、 N-(3-bromopropyl)-5-(dimethylamino)-1-naphthalenesulfonamide 在 potassium tert-butylate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.25h， 以66%的产率得到1-(3-(5-(dimethylamino)naphthalene-1-sulfonamido)propyl)-N-((endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide
  参考文献：
  名称：

  High-affinity fluorescent ligands for the 5-HT3 receptor

  摘要：

  The synthesis, photophysical and biological characterization of a small library of fluorescent 5-HT3 receptor ligands is described. Several of these novel granisetron conjugates have high quantum yields and show high affinity for the human 5-HT(3)AR. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.097

文献信息

• High-affinity fluorescent ligands for the 5-HT3 receptor
  作者：Jonathan Simonin、Sanjeev Kumar V. Vernekar、Andrew J. Thompson、J. Daniel Hothersall、Christopher N. Connolly、Sarah C.R. Lummis、Martin Lochner

  DOI：10.1016/j.bmcl.2011.11.097

  日期：2012.1

  The synthesis, photophysical and biological characterization of a small library of fluorescent 5-HT3 receptor ligands is described. Several of these novel granisetron conjugates have high quantum yields and show high affinity for the human 5-HT(3)AR. (C) 2011 Elsevier Ltd. All rights reserved.