6-Methyl-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone | 1620205-75-5

• 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: 6-Methyl-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone
• CAS: 1620205-75-5
• 化学式: C₂₃H₃₀N₈O₄
• 分子量: 482.542
• InChiKey: FPINUDBGDTZEIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  35
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  157
• 氢给体数：
  5
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  二氧化碳 、 6-Methyl-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone 以 氘代二甲亚砜 为溶剂， 反应 0.02h， 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
• 作为产物：
  描述：

  吡啶-2.6-二羧酸二甲酯 以 甲醇 为溶剂， 反应 194.0h， 生成 6-Methyl-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone
  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