1-{2,7-Di-tert-butyl-9,9-dimethyl-5-[3-((R)-1-naphthalen-1-yl-ethyl)-ureido]-9H-xanthen-4-yl}-3-((R)-1-naphthalen-1-yl-ethyl)-urea | 155126-24-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 1-{2,7-Di-tert-butyl-9,9-dimethyl-5-[3-((R)-1-naphthalen-1-yl-ethyl)-ureido]-9H-xanthen-4-yl}-3-((R)-1-naphthalen-1-yl-ethyl)-urea
• CAS: 155126-24-2
• 化学式: C₄₉H₅₄N₄O₃
• 分子量: 746.993
• InChiKey: GVUOAZUQYKKXDH-LOYHVIPDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.78
• 重原子数：
  56.0
• 可旋转键数：
  6.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  91.49
• 氢给体数：
  4.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (S)-2-(6-Methoxy-naphthalen-2-yl)-propionatetetramethyl-ammonium; 、 1-{2,7-Di-tert-butyl-9,9-dimethyl-5-[3-((R)-1-naphthalen-1-yl-ethyl)-ureido]-9H-xanthen-4-yl}-3-((R)-1-naphthalen-1-yl-ethyl)-urea 以 氘代甲醇 为溶剂， 生成
  参考文献：
  名称：

  Multipoint recognition of carboxylates by neutral hosts in non-polar solvents

  摘要：

  A neutral molecular receptor of carboxylates has been developed using the convergent ureas as the binding site. The data indicate that chelation of the carboxylates occurs by the urea hydrogens. Asymmetric centers in the host are shown to influence the nmr spectrum of a guest bound within.

  DOI：

  10.1016/s0040-4039(00)91808-2
• 作为产物：
  描述：

  dibenzyl (2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-diyl)dicarbamate 在 palladium on activated charcoal 氢气 作用下， 以 二氯甲烷 为溶剂， 生成 1-{2,7-Di-tert-butyl-9,9-dimethyl-5-[3-((R)-1-naphthalen-1-yl-ethyl)-ureido]-9H-xanthen-4-yl}-3-((R)-1-naphthalen-1-yl-ethyl)-urea
  参考文献：
  名称：

  Multipoint recognition of carboxylates by neutral hosts in non-polar solvents

  摘要：

  A neutral molecular receptor of carboxylates has been developed using the convergent ureas as the binding site. The data indicate that chelation of the carboxylates occurs by the urea hydrogens. Asymmetric centers in the host are shown to influence the nmr spectrum of a guest bound within.

  DOI：

  10.1016/s0040-4039(00)91808-2