t-(2,7)-bis(3-(4-(trifluoromethyl)phenyl)ureido)-t-8a-decahydronaphthalene-r-4a-carboxylic acid | 1266351-59-0

• 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: t-(2,7)-bis(3-(4-(trifluoromethyl)phenyl)ureido)-t-8a-decahydronaphthalene-r-4a-carboxylic acid
• CAS: 1266351-59-0
• 化学式: C₂₇H₂₈F₆N₄O₄
• 分子量: 586.534
• InChiKey: WHYKYGRIPQPFDH-WDLJRRFMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.46
• 重原子数：
  41.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  119.56
• 氢给体数：
  5.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-碘辛烷 、 t-(2,7)-bis(3-(4-(trifluoromethyl)phenyl)ureido)-t-8a-decahydronaphthalene-r-4a-carboxylic acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以85%的产率得到octyl t-(2,7)-bis(3-(4-(trifluoromethyl)phenyl)ureido)-t-8a-decahydronaphthalene-r-4a-carboxylate
  参考文献：
  名称：

  Diaxial Diureido Decalins as Compact, Efficient, and Tunable Anion Transporters

  摘要：

  Decalins bearing two axial -NHCONHAr substituents and an ester-linked alkyl side chain have been synthesized and studied as anion receptors and transporters. The design relates to steroid-based "cholapods" but is more compact and less intrinsically lipophilic. Transport rates depend on both NHAr and the alkyl side chain. High activities can be achieved; with optimal substitution, chloride-nitrate exchange across vesicle membranes is measurable at transporter/lipid ratios as low as 1:250000.

  DOI：

  10.1021/ja1076102
• 作为产物：
  描述：

  methyl t-(2,7)-bis(tert-butoxycarbonylamino)-t-8a-decahydronaphthalene-r-4a-carboxylate 在 三氟乙酸 、 lithium bromide 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 91.0h， 生成 t-(2,7)-bis(3-(4-(trifluoromethyl)phenyl)ureido)-t-8a-decahydronaphthalene-r-4a-carboxylic acid
  参考文献：
  名称：

  Diaxial Diureido Decalins as Compact, Efficient, and Tunable Anion Transporters

  摘要：

  Decalins bearing two axial -NHCONHAr substituents and an ester-linked alkyl side chain have been synthesized and studied as anion receptors and transporters. The design relates to steroid-based "cholapods" but is more compact and less intrinsically lipophilic. Transport rates depend on both NHAr and the alkyl side chain. High activities can be achieved; with optimal substitution, chloride-nitrate exchange across vesicle membranes is measurable at transporter/lipid ratios as low as 1:250000.

  DOI：

  10.1021/ja1076102