(1R,4S,20S,23R)-3,9,12,15,21,24,25-Heptaoxa-6,18-diaza-tricyclo[18.3.1.14,23]pentacosane | 173950-18-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (1R,4S,20S,23R)-3,9,12,15,21,24,25-Heptaoxa-6,18-diaza-tricyclo[18.3.1.14,23]pentacosane
• CAS: 173950-18-0
• 化学式: C₁₆H₃₀N₂O₇
• 分子量: 362.423
• InChiKey: NTBZMOPBLMGALX-WCVJEAGWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.29
• 重原子数：
  25.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  88.67
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1,11-二(甲烷磺酰基氧基)-3,6,9-三氧杂十一烷 、 (1R,4S,20S,23R)-3,9,12,15,21,24,25-Heptaoxa-6,18-diaza-tricyclo[18.3.1.14,23]pentacosane 在 sodium carbonate 作用下， 以 乙腈 为溶剂， 以17%的产率得到
  参考文献：
  名称：

  New supramolecular host systems. 41. novel diacetal podands, diazacrowns and cryptands

  摘要：

  New and important key podands bearing the cis-1,3,5,7-tetraoxadecalin (TOD) core are reported, viz., 2,6-di(hydroxymethyl)- (2) and 2,6-di(aminomethyl)-cis-1,3,5,7-TOD (6), which lead to the first diazacrown-TOD compounds (9a) and (9b) and a corresponding cryptand (11) in the series. 9a&b exhibit very good alkali and earth-alkali ion inclusion ability with selectivity for KC and Ba Molecular dynamics (Insight/Discover/AMBER) on the crowns and cryptand were performed, including reparametrized MM3-GE calculations. A convincing case for the TOD based hosts was thus established.

  DOI：

  10.1016/0040-4039(95)01938-e
• 作为产物：
  描述：

  (2S,6S,9R,10R)-'1-2,6-di(aminomethyl)-1,3,5,7-tetraoxadecaline 在 盐酸 、 dimethyl sulfide borane 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 168.0h， 生成 (1R,4S,20S,23R)-3,9,12,15,21,24,25-Heptaoxa-6,18-diaza-tricyclo[18.3.1.14,23]pentacosane
  参考文献：
  名称：

  New supramolecular host systems. 41. novel diacetal podands, diazacrowns and cryptands

  摘要：

  New and important key podands bearing the cis-1,3,5,7-tetraoxadecalin (TOD) core are reported, viz., 2,6-di(hydroxymethyl)- (2) and 2,6-di(aminomethyl)-cis-1,3,5,7-TOD (6), which lead to the first diazacrown-TOD compounds (9a) and (9b) and a corresponding cryptand (11) in the series. 9a&b exhibit very good alkali and earth-alkali ion inclusion ability with selectivity for KC and Ba Molecular dynamics (Insight/Discover/AMBER) on the crowns and cryptand were performed, including reparametrized MM3-GE calculations. A convincing case for the TOD based hosts was thus established.

  DOI：

  10.1016/0040-4039(95)01938-e