16-methyl-2,10,12,20-tetraoxo-3,6,9,13,16,19-hexaaza-1,11(2,6)-dipyridinacycloicosaphane-6-carboxylic acid | 1620205-78-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 16-methyl-2,10,12,20-tetraoxo-3,6,9,13,16,19-hexaaza-1,11(2,6)-dipyridinacycloicosaphane-6-carboxylic acid
• CAS: 1620205-78-8
• 化学式: C₂₄H₃₀N₈O₆
• 分子量: 526.552
• InChiKey: OSBHSPZDPFDKRL-UHFFFAOYSA-N

物化性质

• 密度：
  1.251±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.98
• 重原子数：
  38.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  185.96
• 氢给体数：
  5.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  吡啶-2.6-二羧酸二甲酯 以 甲醇 、 氘代二甲亚砜 为溶剂， 反应 194.02h， 生成 16-methyl-2,10,12,20-tetraoxo-3,6,9,13,16,19-hexaaza-1,11(2,6)-dipyridinacycloicosaphane-6-carboxylic acid
  参考文献：
  名称：

  Macrocyclic Influences in CO₂ Uptake and Stabilization

  摘要：

  Two 24-member diamine-tetraamido macrocycles (R = H and CH3), readily synthesized in one or two steps, were found to react with CO, rapidly and efficiently (100% conversion within 1 min at rt). The resulting carbamate formation was demonstrated by H-1, C-13 NMR, ESI-MS, and X-ray crystallography. The crystal structure clearly showed the carbamate group (N-CO2-) formed was tightly bound within the macrocyclic cavity, held by five internal hydrogen bonds, and stabilized by intramolecular carbamate-ammonium salt-bridge formation.

  DOI：

  10.1021/ol501812u