| 1095854-23-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• CAS: 1095854-23-1
• 化学式: C₂₈H₂₆N₂O₄
• 分子量: 454.525
• InChiKey: XDNNUZMRCDETLU-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  34.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  84.5
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 甲醇 、 lithium hydroxide 、 盐酸 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以94%的产率得到
  参考文献：
  名称：

  Efficient Construction of Oligocholate Foldamers via “Click” Chemistry and Their Tolerance of Structural Heterogeneity

  摘要：

  The 1,3-dipolar cycloaddition between an alkynyl-terminated cholate trimer and an azido-functionalized cholate hexamer readily afforded the nonamer and dodecamer derivatives; whereas amide coupling employed in previous oligocholate synthesis failed beyond the octamer. Unlike typical oligocholate foldamers with exclusively head-to-tall arrangement of the repeat units, the newly synthesized "clicked" oligocholates contained head-to-head arrangement and flexible tethers in the sequence. Despite large structural perturbations, the clicked oligocholates folded similarly as the parent foldamers, demonstrating the robustness of the solvophobically driven folding mechanism.

  DOI：

  10.1021/ol802364c
• 作为产物：
  描述：

  (S)-4-methoxy-4-oxo-2-(4-(pyren-1-yl)butanamido)butanoic acid 、 炔丙胺 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 1-羟基苯并三唑 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以71%的产率得到
  参考文献：
  名称：

  Efficient Construction of Oligocholate Foldamers via “Click” Chemistry and Their Tolerance of Structural Heterogeneity

  摘要：

  The 1,3-dipolar cycloaddition between an alkynyl-terminated cholate trimer and an azido-functionalized cholate hexamer readily afforded the nonamer and dodecamer derivatives; whereas amide coupling employed in previous oligocholate synthesis failed beyond the octamer. Unlike typical oligocholate foldamers with exclusively head-to-tall arrangement of the repeat units, the newly synthesized "clicked" oligocholates contained head-to-head arrangement and flexible tethers in the sequence. Despite large structural perturbations, the clicked oligocholates folded similarly as the parent foldamers, demonstrating the robustness of the solvophobically driven folding mechanism.

  DOI：

  10.1021/ol802364c