tert-butyl 4-((4-(trifluoromethyl)phenyl)carbamoyl)-1,4-diazepane-1-carboxylate | 720664-62-0

• 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: tert-butyl 4-((4-(trifluoromethyl)phenyl)carbamoyl)-1,4-diazepane-1-carboxylate
• 英文别名: 4-(4-trifluoromethyl-phenylcarbamoyl)-[1,4]diazepane-1-carboxylic acid tert-butyl ester；Tert-butyl 4-{[4-(trifluoromethyl)anilino]carbonyl}-1,4-diazepane-1-carboxylate；tert-butyl 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
• CAS: 720664-62-0
• 化学式: C₁₈H₂₄F₃N₃O₃
• 分子量: 387.402
• InChiKey: YPKAHRYADWTSGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  61.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-((4-(trifluoromethyl)phenyl)carbamoyl)-1,4-diazepane-1-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 以100%的产率得到[1,4]diazepane-1-carboxylic acid (4-trifluoromethyl-phenyl)-amide hydrochloride
  参考文献：
  名称：

  [EN] DIAZEPANE COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR
  [FR] COMPOSÉS DE DIAZÉPANE QUI MODULENT LE RÉCEPTEUR CB2

  摘要：

  公开了公式(I)的化合物。根据发明的化合物能够结合并成为CB2受体的激动剂、拮抗剂或反向激动剂，并且用于治疗炎症。其中作为激动剂的化合物还可额外用于治疗疼痛。

  公开号：

  WO2009055357A1
• 作为产物：
  描述：

  对三氟甲基苯胺 在 1-甲基吡咯烷 、 N-甲基吗啉 作用下， 以 四氢呋喃 为溶剂， 反应 19.0h， 生成 tert-butyl 4-((4-(trifluoromethyl)phenyl)carbamoyl)-1,4-diazepane-1-carboxylate
  参考文献：
  名称：

  Discovery libraries targeting the major enzyme classes: The serine hydrolases

  摘要：

  Two libraries of modestly reactive ureas containing either electron-deficient acyl anilines or acyl pyrazoles were prepared and are reported as screening libraries for candidate serine hydrolase inhibitors. Within each library is a small but powerful subset of compounds that serve as a chemotype fragment screening library capable of subsequent structural diversification. Elaboration of the pyrazole-based ureas provided remarkably potent irreversible inhibitors of fatty acid amide hydrolase (FAAH, apparent Ki=100-200 pM) complementary to those previously disclosed enlisting electron-deficient aniline-based ureas.

  DOI：

  10.1016/j.bmcl.2014.06.063

文献信息

• [EN] DIAZEPANE COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR<br/>[FR] COMPOSÉS DE DIAZÉPANE QUI MODULENT LE RÉCEPTEUR CB2
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2009055357A1

  公开（公告）日：2009-04-30

  Compounds of formula (I) are disclosed. Compounds according to the invention bind to and are agonists, antagonists or inverse agonists of the CB2 receptor, and are useful for treating inflammation. Those compounds which are agonists are additionally useful for treating pain.

  公开了公式(I)的化合物。根据发明的化合物能够结合并成为CB2受体的激动剂、拮抗剂或反向激动剂，并且用于治疗炎症。其中作为激动剂的化合物还可额外用于治疗疼痛。
• Diazepane Compounds Which Modulate The CB2 Receptor
  申请人：Cirillo Pier Francesco

  公开号：US20100261708A1

  公开（公告）日：2010-10-14

  Compounds of formula (I) are disclosed. Compounds according to the invention bind to and are agonists, antagonists or inverse agonists of the CB2 receptor, and are useful for treating inflammation. Those compounds which are agonists are additionally useful for treating pain.

  公开了化学式（I）的化合物。发明的化合物与CB2受体结合并作为激动剂、拮抗剂或反向激动剂，对治疗炎症有用。那些作为激动剂的化合物还可用于治疗疼痛。
• DIAZEPANE COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR
  申请人：Boehringer Ingelheim International GmbH

  公开号：EP2215080A1

  公开（公告）日：2010-08-11
• Discovery libraries targeting the major enzyme classes: The serine hydrolases
  作者：Katerina Otrubova、Venkat Srinivasan、Dale L. Boger

  DOI：10.1016/j.bmcl.2014.06.063

  日期：2014.8

  Two libraries of modestly reactive ureas containing either electron-deficient acyl anilines or acyl pyrazoles were prepared and are reported as screening libraries for candidate serine hydrolase inhibitors. Within each library is a small but powerful subset of compounds that serve as a chemotype fragment screening library capable of subsequent structural diversification. Elaboration of the pyrazole-based ureas provided remarkably potent irreversible inhibitors of fatty acid amide hydrolase (FAAH, apparent Ki=100-200 pM) complementary to those previously disclosed enlisting electron-deficient aniline-based ureas.