3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]amino]cyclobut-3-ene-1,2-dione | 1570357-04-8

• 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: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]amino]cyclobut-3-ene-1,2-dione
• CAS: 1570357-04-8
• 化学式: C₃₀H₂₀F₁₂N₄O₄
• 分子量: 728.494
• InChiKey: IZOHEGLONFAJTE-QZTJIDSGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  50
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  116
• 氢给体数：
  4
• 氢受体数：
  20

反应信息

• 作为产物：
  描述：

  3-((3,5-bis(trifluoromethyl)phenyl)amino)-4-ethoxycyclobut-3-ene-1,2-dione 、 (1R,2R)-1,2-diaminocyclohexane 以 二氯甲烷 为溶剂， 反应 24.0h， 以50%的产率得到3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]amino]cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Squaramide Equilibrium Acidities in DMSO

  摘要：

  A number of popular squaramide organocatalysts' acidities were determined by an overlapping indicator method in DMSO via UV spectrophotometric titrations. The pK(a) values are in the range of 8.37-16.46. The results may be helpful for the rational design and development of squaramide type new catalysts.

  DOI：

  10.1021/ol5005017

文献信息

• Squaramide Equilibrium Acidities in DMSO
  作者：Xiang Ni、Xin Li、Zhen Wang、Jin-Pei Cheng

  DOI：10.1021/ol5005017

  日期：2014.3.21

  A number of popular squaramide organocatalysts' acidities were determined by an overlapping indicator method in DMSO via UV spectrophotometric titrations. The pK(a) values are in the range of 8.37-16.46. The results may be helpful for the rational design and development of squaramide type new catalysts.