1,4-Diazepan-1-yl-(2,6-dichlorophenyl)methanone | 1016722-93-2

• 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: 1,4-Diazepan-1-yl-(2,6-dichlorophenyl)methanone
• CAS: 1016722-93-2
• 化学式: C₁₂H₁₄Cl₂N₂O
• mdl: MFCD09812567
• 分子量: 273.162
• InChiKey: PNVOZPYTYHZZDB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,4-Diazepan-1-yl-(2,6-dichlorophenyl)methanone 、 在 三乙胺 作用下， 以 氯仿 为溶剂， 生成 4-(2,6-dichlorobenzoyl)-N-((1R,3s,5S)-8-((6-fluoronaphthalen-2-yl)methyl)-8-azabicyclo[3.2.1]octan-3-yl)-1,4-diazepane-1-carboxamide
  参考文献：
  名称：

  Discovery and structure–activity relationships of urea derivatives as potent and novel CCR3 antagonists

  摘要：

  The synthesis and structure-activity relationships of ureas as CCR3 antagonists are described. Optimization starting with lead compound 2 (IC50 = 190 nM) derived from initial screening hit compound 1 (IC50 = 600 nM) led to the identification of (S)-N-((1R,3S,5S)-8-((6-fluoronaphthalen-2-yl)methyl)-8-azabicyclo[3.2.1]octan-3-yl)-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide 27 (IC50 = 4.9 nM) as a potent CCR3 antagonist. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.042
• 作为产物：
  描述：

  2,6-二氯苯甲酸 在 palladium on activated charcoal 、 氢气 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 1,4-Diazepan-1-yl-(2,6-dichlorophenyl)methanone
  参考文献：
  名称：

  Discovery and structure–activity relationships of urea derivatives as potent and novel CCR3 antagonists

  摘要：

  The synthesis and structure-activity relationships of ureas as CCR3 antagonists are described. Optimization starting with lead compound 2 (IC50 = 190 nM) derived from initial screening hit compound 1 (IC50 = 600 nM) led to the identification of (S)-N-((1R,3S,5S)-8-((6-fluoronaphthalen-2-yl)methyl)-8-azabicyclo[3.2.1]octan-3-yl)-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide 27 (IC50 = 4.9 nM) as a potent CCR3 antagonist. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.042

文献信息

• Discovery and structure–activity relationships of urea derivatives as potent and novel CCR3 antagonists
  作者：Aiko Nitta、Yosuke Iura、Hiroki Tomioka、Ippei Sato、Koichiro Morihira、Hirokazu Kubota、Tatsuaki Morokata、Makoto Takeuchi、Mitsuaki Ohta、Shin-ichi Tsukamoto、Takayuki Imaoka、Toshiya Takahashi

  DOI：10.1016/j.bmcl.2012.06.042

  日期：2012.8

  The synthesis and structure-activity relationships of ureas as CCR3 antagonists are described. Optimization starting with lead compound 2 (IC50 = 190 nM) derived from initial screening hit compound 1 (IC50 = 600 nM) led to the identification of (S)-N-((1R,3S,5S)-8-((6-fluoronaphthalen-2-yl)methyl)-8-azabicyclo[3.2.1]octan-3-yl)-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide 27 (IC50 = 4.9 nM) as a potent CCR3 antagonist. (c) 2012 Elsevier Ltd. All rights reserved.