methyl ((1R,3r,5S)-8-(bis(2-chlorophenyl)methyl)-3-(5-fluoropyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl)carbamate | 1160837-33-1

• 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: methyl ((1R,3r,5S)-8-(bis(2-chlorophenyl)methyl)-3-(5-fluoropyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl)carbamate
• CAS: 1160837-33-1
• 化学式: C₂₇H₂₆Cl₂FN₃O₂
• 分子量: 514.427
• InChiKey: VENQODNWCYDESL-BEEZEEGUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  35.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  54.46
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl ((1R,3r,5S)-8-(bis(2-chlorophenyl)methyl)-3-(5-fluoropyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl)carbamate 在 碘代三甲硅烷 、 甲醇 作用下， 以 二氯甲烷 为溶剂， 生成 (1R,3r,5S)-8-(bis(2-chlorophenyl)methyl)-3-(5-fluoropyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
  参考文献：
  名称：

  Identification of 3-substituted N-benzhydryl-nortropane analogs as nociceptin receptor ligands for the management of cough and anxiety

  摘要：

  A series of nortropane analogs based on previously reported compound 1 have been synthesized and shown to bind to the nociceptin receptor with high affinity. The synthesis and structure-activity relationships around the C-3 nortropane substitution are described. From the SAR study and hPXR screening effort, compound 15 was identified to possess potent oral antitussive and anxiolytic-like activities in the guinea pig models. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.057
• 作为产物：
  描述：

  甲醇 、 (1R,3r,5S)-8-(bis(2-chlorophenyl)methyl)-3-(5-fluoropyridin-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide 在 氢氧化钾 、 碘苯二乙酸 作用下， 生成 methyl ((1R,3r,5S)-8-(bis(2-chlorophenyl)methyl)-3-(5-fluoropyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl)carbamate
  参考文献：
  名称：

  Identification of 3-substituted N-benzhydryl-nortropane analogs as nociceptin receptor ligands for the management of cough and anxiety

  摘要：

  A series of nortropane analogs based on previously reported compound 1 have been synthesized and shown to bind to the nociceptin receptor with high affinity. The synthesis and structure-activity relationships around the C-3 nortropane substitution are described. From the SAR study and hPXR screening effort, compound 15 was identified to possess potent oral antitussive and anxiolytic-like activities in the guinea pig models. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.057