5-(aminomethyl)-N1-dodecyl-N3-(pyren-1-ylmethyl)isophthalamide | 1153624-20-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 5-(aminomethyl)-N1-dodecyl-N3-(pyren-1-ylmethyl)isophthalamide
• CAS: 1153624-20-4
• 化学式: C₃₈H₄₅N₃O₂
• 分子量: 575.794
• InChiKey: RRZZNUNCDGVXOU-UHFFFAOYSA-N

物化性质

• 沸点：
  772.2±60.0 °C(predicted)
• 密度：
  1.140±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.62
• 重原子数：
  43.0
• 可旋转键数：
  16.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  84.22
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2,6-氯甲酰吡啶 、 5-(aminomethyl)-N1-dodecyl-N3-(pyren-1-ylmethyl)isophthalamide 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以80%的产率得到N,N'-bis{3-[(pyren-1-ylmethyl)carbamoyl]-5-(dodecylcarbamoyl)benzyl}pyridine-2,6-dicarboxamide
  参考文献：
  名称：

  A Fluorescence Sensor for Detection of Geranyl Pyrophosphate by the Chemo-Ensemble Method

  摘要：

  Hexaamide receptor 4 and coumarin phosphate 5 form an ensemble for effective sensing of geranyl pyrophosphate (GPP). Fluorescence resonance energy transfer in the 4 + 5 ensemble diminishes when 5 is replaced by GPP. Receptor 4 binds selectively with GPP over other anions, including fatty acids. The 4-GPP complex in 1: 1 stoichiometry is inferred by NMR and fluorescence titrations. Receptor 4 contains a pseudotetrahedral cleft to accommodate GPP via Multiple hydrogen bonds, and the two aliphatic chains exert additional hydrophobic interactions.

  DOI：

  10.1021/jo802173b
• 作为产物：
  描述：

  5-(azidomethyl)-N1-dodecyl-N3-(pyren-1-ylmethyl)isophthalamide 在 10% Pd on charcoal 、 氢气 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以81%的产率得到5-(aminomethyl)-N1-dodecyl-N3-(pyren-1-ylmethyl)isophthalamide
  参考文献：
  名称：

  A Fluorescence Sensor for Detection of Geranyl Pyrophosphate by the Chemo-Ensemble Method

  摘要：

  Hexaamide receptor 4 and coumarin phosphate 5 form an ensemble for effective sensing of geranyl pyrophosphate (GPP). Fluorescence resonance energy transfer in the 4 + 5 ensemble diminishes when 5 is replaced by GPP. Receptor 4 binds selectively with GPP over other anions, including fatty acids. The 4-GPP complex in 1: 1 stoichiometry is inferred by NMR and fluorescence titrations. Receptor 4 contains a pseudotetrahedral cleft to accommodate GPP via Multiple hydrogen bonds, and the two aliphatic chains exert additional hydrophobic interactions.

  DOI：

  10.1021/jo802173b