N,N',N'',N'''-tetrakis<2-hydroxy-1,1-bis(hydroxy)-1,1-bis(hydroxymethyl)ethyl>-α,α,α',α',α'',α'',α''',α'''-octakis<<<2-hydroxy-1,1-bis(hydroxymethyl)ethyl>amino>carbonyl>biphenyl-3,3',5,5'-tetrapropanamide

• 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'',N'''-tetrakis<2-hydroxy-1,1-bis(hydroxy)-1,1-bis(hydroxymethyl)ethyl>-α,α,α',α',α'',α'',α''',α'''-octakis<<<2-hydroxy-1,1-bis(hydroxymethyl)ethyl>amino>carbonyl>biphenyl-3,3',5,5'-tetrapropanamide
• 英文别名: N,N',N'',N'''-tetrakis[2-hydroxy-1,1-bis(hydroxy)-1,1-bis(hydroxymethyl)ethyl]-α,α,α',α',α'',α'',α''',α'''-octakis[[(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)amino]carbonyl]biphenyl-3,3',5,5'-tetrapropanamide；2-[3-[3,5-bis[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-3-oxopropyl]phenyl]-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,2-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-3-oxopropyl]phenyl]-1-N,1-N,1-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethane-1,1,1-tricarboxamide
• 化学式: C₈₀H₁₃₄N₁₂O₄₈
• 分子量: 2032.0
• InChiKey: HWEKDEAEYNSTBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -28.9
• 重原子数：
  140
• 可旋转键数：
  69
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  1080
• 氢给体数：
  48
• 氢受体数：
  48

反应信息

• 作为产物：
  描述：

  diethyl α,α,α',α',α'',α'',α''',α'''-octakis(ethoxycarbonyl)-biphenyl-3,3',5,5'-tetrapropanoate 、 三羟甲基氨基甲烷 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 96.0h， 以55%的产率得到N,N',N'',N'''-tetrakis<2-hydroxy-1,1-bis(hydroxy)-1,1-bis(hydroxymethyl)ethyl>-α,α,α',α',α'',α'',α''',α'''-octakis<<<2-hydroxy-1,1-bis(hydroxymethyl)ethyl>amino>carbonyl>biphenyl-3,3',5,5'-tetrapropanamide
  参考文献：
  名称：

  Cascade polymer series. 27. Two-directional cascade polymer synthesis: effects of core variation

  摘要：

  A series of two-directional arborols possessing spirane or biphenyl cores has been prepared in order to evaluate steric parameters in molecular packing necessary for aggregation. The core molecules were prepared by known procedures and structurally confirmed by H-1 and C-13 NMR spectra. The resultant arborols failed to aggregate in an aqueous environment supporting the computationally generated picture depicting the molecular interactions during the initial stages of gelation.

  DOI：

  10.1021/jo00063a036

文献信息

• Cascade polymer series. 27. Two-directional cascade polymer synthesis: effects of core variation
  作者：George R. Newkome、Xiaofeng Lin、Chen Yaxiong、Gregory H. Escamilla

  DOI：10.1021/jo00063a036

  日期：1993.5

  A series of two-directional arborols possessing spirane or biphenyl cores has been prepared in order to evaluate steric parameters in molecular packing necessary for aggregation. The core molecules were prepared by known procedures and structurally confirmed by H-1 and C-13 NMR spectra. The resultant arborols failed to aggregate in an aqueous environment supporting the computationally generated picture depicting the molecular interactions during the initial stages of gelation.