N,N',N''-tris(2-methoxy-5-nitrobenzoyl) cis,cis-1,3,5-triaminocyclohexane | 943996-08-5

• 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,N',N''-tris(2-methoxy-5-nitrobenzoyl) cis,cis-1,3,5-triaminocyclohexane
• CAS: 943996-08-5
• 化学式: C₃₀H₃₀N₆O₁₂
• 分子量: 666.601
• InChiKey: OYNGLJDCLVURCK-BCDXTJNWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.32
• 重原子数：
  48.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  244.41
• 氢给体数：
  3.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  N,N',N''-tris(2-methoxy-5-nitrobenzoyl) cis,cis-1,3,5-triaminocyclohexane 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 35.0 ℃ 、405.33 kPa 条件下， 反应 3.0h， 以95%的产率得到N,N',N''-tris(5-amino-2-methoxybenzoyl) cis,cis-1,3,5-triaminocyclohexane
  参考文献：
  名称：

  A branched, hydrogen-bonded heterodimer: a novel system for achieving high stability and specificity

  摘要：

  Presented is a description of the design, synthesis, and characterization of a novel, branched, six hydrogen-bonded heterodimer termed 'trident'. Two branched oligoamide molecules, 1 and 2, with complementary hydrogen-bonding sequences 3( AD) and 3(DA), respectively, were found to form a very stable (Ka >= 9 x 10(6) M-1) heterodimer in chloroform. Confirmation of the high stability of the heterodimer was obtained through 1D and 2D H-1 NMR spectroscopy, thin-layer chromatography (TLC), and vapor pressure osmometry (VPO). The stability of the trident occurs through the cooperative action of six programmed hydrogen-bonding interactions, which are facilitated by the pre-organization of the individual strands through intramolecular hydrogen bonding. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.04.043
• 作为产物：
  描述：

  N,N',N''-tris(anisoyl) cis,cis-1,3,5-triaminocyclohexane 在 硝酸铵 、 硫酸 作用下， 反应 0.75h， 以75%的产率得到N,N',N''-tris(2-methoxy-5-nitrobenzoyl) cis,cis-1,3,5-triaminocyclohexane
  参考文献：
  名称：

  A branched, hydrogen-bonded heterodimer: a novel system for achieving high stability and specificity

  摘要：

  Presented is a description of the design, synthesis, and characterization of a novel, branched, six hydrogen-bonded heterodimer termed 'trident'. Two branched oligoamide molecules, 1 and 2, with complementary hydrogen-bonding sequences 3( AD) and 3(DA), respectively, were found to form a very stable (Ka >= 9 x 10(6) M-1) heterodimer in chloroform. Confirmation of the high stability of the heterodimer was obtained through 1D and 2D H-1 NMR spectroscopy, thin-layer chromatography (TLC), and vapor pressure osmometry (VPO). The stability of the trident occurs through the cooperative action of six programmed hydrogen-bonding interactions, which are facilitated by the pre-organization of the individual strands through intramolecular hydrogen bonding. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.04.043