2-chloro-N-((4,4-difluoro-1-hydroxycycloheptyl)methyl)-5-(5-fluoropyrimidin-2-yl)benzamide | 1227808-89-0

• 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: 2-chloro-N-((4,4-difluoro-1-hydroxycycloheptyl)methyl)-5-(5-fluoropyrimidin-2-yl)benzamide
• 英文别名: 2-chloro-N-[(4,4-difluoro-1-hydroxycycloheptyl)methyl]-5-(5-fluoropyrimidin-2-yl)benzamide
• CAS: 1227808-89-0
• 化学式: C₁₉H₁₉ClF₃N₃O₂
• 分子量: 413.827
• InChiKey: ZOQUSKSMFRGDQE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  75.1
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-(aminomethyl)-4,4-difluorocycloheptan-1-ol 、 2-Chloro-5-(5-fluoropyrimidin-2-yl)benzoic acid 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以90%的产率得到2-chloro-N-((4,4-difluoro-1-hydroxycycloheptyl)methyl)-5-(5-fluoropyrimidin-2-yl)benzamide
  参考文献：
  名称：

  Discovery of 2-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)methyl)-5-(5-fluoropyrimidin-2-yl)benzamide as a potent and CNS penetrable P2X7 receptor antagonist

  摘要：

  Focused SAR studies were carried out around 5-heteroaryl and 1-amide portions of the 2-chlorobenzamide scaffold, resulting in the discovery of a potent, metabolically stable and centrally penetrable antagonist against P2X(7) receptor. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.094

文献信息

• Discovery of 2-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)methyl)-5-(5-fluoropyrimidin-2-yl)benzamide as a potent and CNS penetrable P2X7 receptor antagonist
  作者：Xiangyang Chen、Betsy Pierce、Win Naing、Margaret L. Grapperhaus、Dennis P. Phillion

  DOI：10.1016/j.bmcl.2010.03.094

  日期：2010.5

  Focused SAR studies were carried out around 5-heteroaryl and 1-amide portions of the 2-chlorobenzamide scaffold, resulting in the discovery of a potent, metabolically stable and centrally penetrable antagonist against P2X(7) receptor. (C) 2010 Elsevier Ltd. All rights reserved.