tert-butyl (3R)-3-([4-(([5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl)amino)piperidin-1-yl]carbonyl)pyrrolidine-1-carboxylate | 915763-12-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl (3R)-3-([4-(([5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl)amino)piperidin-1-yl]carbonyl)pyrrolidine-1-carboxylate
• 英文别名: tert-Butyl(3R)-3-{[4-({[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxylate；tert-butyl (3R)-3-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• CAS: 915763-12-1
• 化学式: C₂₈H₃₄F₃N₃O₇S₂
• 分子量: 645.721
• InChiKey: HOTXSNGAZNYULY-LJQANCHMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  43
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  147
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  tert-butyl (3R)-3-([4-(([5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl)amino)piperidin-1-yl]carbonyl)pyrrolidine-1-carboxylate 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 5-(phenylsulfonyl)-N-(1-[(3R)-pyrrolidin-3-ylcarbonyl]-piperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide hydrochloride
  参考文献：
  名称：

  Modulation of Wnt signaling through inhibition of secreted frizzled-related protein I (sFRP-1) with N-substituted piperidinyl diphenylsulfonyl sulfonamides: Part II

  摘要：

  Piperidinyl diphenylsulfonyl sulfonamides are a novel class of molecules that have inhibitory binding affinity for sFRP-1. As a secreted protein sFRP-1 inhibits the function of the secreted Wnt glycoprotein. Therefore, as inhibitors of sFRP-1 these small molecules facilitate the Wnt/beta-catenin canonical signaling pathway. Details of the structure-activity relationships and biological activity of this structural class of compounds will be discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.11.002
• 作为产物：
  描述：

  5-(苯磺酰基)-N-(哌啶-4-基)-2-(三氟甲基)苯磺酰胺; WAY 316606 、 (R)-1-Boc-3-羧基吡咯烷 生成 tert-butyl (3R)-3-([4-(([5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl)amino)piperidin-1-yl]carbonyl)pyrrolidine-1-carboxylate
  参考文献：
  名称：

  Modulation of Wnt signaling through inhibition of secreted frizzled-related protein I (sFRP-1) with N-substituted piperidinyl diphenylsulfonyl sulfonamides: Part II

  摘要：

  Piperidinyl diphenylsulfonyl sulfonamides are a novel class of molecules that have inhibitory binding affinity for sFRP-1. As a secreted protein sFRP-1 inhibits the function of the secreted Wnt glycoprotein. Therefore, as inhibitors of sFRP-1 these small molecules facilitate the Wnt/beta-catenin canonical signaling pathway. Details of the structure-activity relationships and biological activity of this structural class of compounds will be discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.11.002