tert-butyl (2S)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate | 475106-27-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: tert-butyl (2S)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
• CAS: 475106-27-5
• 化学式: C₁₃H₂₁F₃N₂O₃
• 分子量: 310.317
• InChiKey: JZDGZGDBXXECHU-VIFPVBQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  49.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tert-butyl (2S)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 以88%的产率得到(S)-1-boc-2-(甲基氨基甲基)-吡咯烷
  参考文献：
  名称：

  Discovery of imidazo[1,2-b]pyridazines as IKKβ inhibitors. Part 2: Improvement of potency in vitro and in vivo

  摘要：

  We have increased the potency of imidazo[1,2-b]pyridazine derivatives as IKK beta inhibitors with two strategies. One is to enhance the activity in cell-based assay by adjusting the polarity of molecules to improve permeability. Another is to increase the affinity for IKK beta by the introduction of additional substituents based on the hypothesis derived from an interaction model study. These improved compounds showed inhibitory activity of TNF alpha production in mice. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.078
• 作为产物：
  描述：

  S-叔丁氧羰基-2-(氨基乙基)吡咯烷 在 sodium hydride 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl (2S)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
  参考文献：
  名称：

  Discovery of imidazo[1,2-b]pyridazines as IKKβ inhibitors. Part 2: Improvement of potency in vitro and in vivo

  摘要：

  We have increased the potency of imidazo[1,2-b]pyridazine derivatives as IKK beta inhibitors with two strategies. One is to enhance the activity in cell-based assay by adjusting the polarity of molecules to improve permeability. Another is to increase the affinity for IKK beta by the introduction of additional substituents based on the hypothesis derived from an interaction model study. These improved compounds showed inhibitory activity of TNF alpha production in mice. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.078

文献信息

• N-AROYL CYCLIC AMINES
  申请人：BRANCH Clive Leslie

  公开号：US20090029986A1

  公开（公告）日：2009-01-29

  Disclosed are N-aroyl cyclic amine derivatives having the formula: wherein the substituent variables are as defined herein, and their use as pharmaceuticals.

  揭示了具有以下公式的N-芳酰基环状胺衍生物： 其中取代基变量如此定义，并且它们作为药物的用途。
• 1-[2-(heterocyclyl-aminomethyl)-piperidin-1-YL]-1-(2-methyl-5-phenyl-heterocyclyl)-methanone derivatives and related compounds as orexin-1 antagonists for the treatment of obesity
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1956020A2

  公开（公告）日：2008-08-13

  This invention relates to N-aroyl cyclic amine derivatives and their use as pharmaceuticals.

  本发明涉及 N-芳酰基环胺衍生物及其作为药物的用途。
• EP1385845A1
  申请人：——

  公开号：EP1385845A1

  公开（公告）日：2004-02-04
• US7741329B2
  申请人：——

  公开号：US7741329B2

  公开（公告）日：2010-06-22
• US7919507B2
  申请人：——

  公开号：US7919507B2

  公开（公告）日：2011-04-05