N-((1R,2R)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)cyclohexyl)-4-(trifluoromethyl)benzamide | 1251532-94-1

• 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: N-((1R,2R)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)cyclohexyl)-4-(trifluoromethyl)benzamide
• 英文别名: N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]-4-(trifluoromethyl)benzamide
• CAS: 1251532-94-1
• 化学式: C₂₃H₂₀F₉N₃OS
• 分子量: 557.483
• InChiKey: UGKPXWHJZWVARH-QZTJIDSGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  85.2
• 氢给体数：
  3
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  N-[(1R,2R)-2-氨基环己基]-N'-[3,5-双(三氟甲基)苯基]硫脲 、 2,5-dioxopyrrolidin-1-yl 4-(trifluoromethyl)benzoate 以 四氢呋喃 为溶剂， 以95%的产率得到N-((1R,2R)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)cyclohexyl)-4-(trifluoromethyl)benzamide
  参考文献：
  名称：

  Merging Nucleophilic and Hydrogen Bonding Catalysis: An Anion Binding Approach to the Kinetic Resolution of Propargylic Amines

  摘要：

  An efficient kinetic resolution of primary propargylic amines with s-factors of up to 56 is reported. The strategy is based on a dual catalytic approach, namely the use of a newly developed and easy-to-make thiourea-amide anion binding catalyst in combination with 4-(dimethylamino)pyridine (DMAP), both employed at a 5 mol% catalyst loading. Benzylic amines are also resolved with s-factors of up to 38.

  DOI：

  10.1021/ja105337h

文献信息

• Merging Nucleophilic and Hydrogen Bonding Catalysis: An Anion Binding Approach to the Kinetic Resolution of Propargylic Amines
  作者：Eric G. Klauber、Chandra Kanta De、Tejas K. Shah、Daniel Seidel

  DOI：10.1021/ja105337h

  日期：2010.10.6

  An efficient kinetic resolution of primary propargylic amines with s-factors of up to 56 is reported. The strategy is based on a dual catalytic approach, namely the use of a newly developed and easy-to-make thiourea-amide anion binding catalyst in combination with 4-(dimethylamino)pyridine (DMAP), both employed at a 5 mol% catalyst loading. Benzylic amines are also resolved with s-factors of up to 38.