N,N',N''-(75-amino-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55-triyl)tributyramide 2,2,2-trifluoroacetate | 1257094-00-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N,N',N''-(75-amino-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55-triyl)tributyramide 2,2,2-trifluoroacetate
• CAS: 1257094-00-0
• 化学式: C₂HF₃O₂*C₅₂H₇₀N₄O₇
• 分子量: 977.174
• InChiKey: UQGFLDBRTGKFLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.95
• 重原子数：
  70.0
• 可旋转键数：
  21.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  187.54
• 氢给体数：
  5.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  戊二酸单甲酯 、 N,N',N''-(75-amino-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55-triyl)tributyramide 2,2,2-trifluoroacetate 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 37.0h， 以21%的产率得到methyl 5-oxo-5-((35,55,75-tributyramido-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15-yl)amino)pentanoate
  参考文献：
  名称：

  Conformationally Locked Calixarene-Based Histone Deacetylase Inhibitors

  摘要：

  Alkyl- and arylamidocalix[4]arene derivatives 1-11 have been designed and theoretically evaluated by docking studies as potential histone. deacetylase inhibitors (HDACi). On the basis of the trimodal distribution of the calculated inhibition constants (K-i), five alkyl- or arylamido derivatives (3, 7, 8, 9, and 11) were synthesized and tested. A qualitative accordance between the experimental results and the theoretical predictions was obtained, confirming that appropriately substituted arylamidocalix[4]arenes are active HDACi.

  DOI：

  10.1021/ol102420b
• 作为产物：
  描述：

  tert-butyl (35,55,75-tributyramido-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15-yl)carbamate 、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 2.0h， 以93%的产率得到N,N',N''-(75-amino-12,32,52,72-tetrapropoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55-triyl)tributyramide 2,2,2-trifluoroacetate
  参考文献：
  名称：

  Conformationally Locked Calixarene-Based Histone Deacetylase Inhibitors

  摘要：

  Alkyl- and arylamidocalix[4]arene derivatives 1-11 have been designed and theoretically evaluated by docking studies as potential histone. deacetylase inhibitors (HDACi). On the basis of the trimodal distribution of the calculated inhibition constants (K-i), five alkyl- or arylamido derivatives (3, 7, 8, 9, and 11) were synthesized and tested. A qualitative accordance between the experimental results and the theoretical predictions was obtained, confirming that appropriately substituted arylamidocalix[4]arenes are active HDACi.

  DOI：

  10.1021/ol102420b