dimethyl 6,6'-(((azanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(carbonyl))dipicolinate | 1620205-76-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: dimethyl 6,6'-(((azanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(carbonyl))dipicolinate
• CAS: 1620205-76-6
• 化学式: C₂₀H₂₃N₅O₆
• 分子量: 429.433
• InChiKey: UIRZMJLGOPFWNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  31.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  148.61
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  N-甲基-2,2-二氨基二乙胺 、 dimethyl 6,6'-(((azanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(carbonyl))dipicolinate 以 甲醇 为溶剂， 反应 120.0h， 以45%的产率得到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
• 作为产物：
  描述：

  吡啶-2.6-二羧酸二甲酯 、 二乙烯三胺 以 甲醇 为溶剂， 反应 74.0h， 以68%的产率得到dimethyl 6,6'-(((azanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(carbonyl))dipicolinate
  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