4,7-dimethyl-1,4,7,10,15,18-hexaazabicyclo[8.5.5]octane | 780749-35-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4,7-dimethyl-1,4,7,10,15,18-hexaazabicyclo[8.5.5]octane
• CAS: 780749-35-1
• 化学式: C₁₆H₃₆N₆
• 分子量: 312.502
• InChiKey: KNWQAGCHDKKCOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.34
• 重原子数：
  22.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  37.02
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 4,7-dimethyl-1,4,7,10,15,18-hexaazabicyclo[8.5.5]octane 在 甲酸 作用下， 反应 24.0h， 以65%的产率得到4,7,15,18-tetramethyl-1,4,7,10,15,18-hexaazabicyclo[8.5.5]octane
  参考文献：
  名称：

  Synthesis and characterization of 4,7-dimethyl-1,4,7,10,15,18-hexaazabicyclo[8.5.5]octane. Crystal structures of the cryptate and of the first small azacage complexes with six-coordinate lithium geometry

  摘要：

  The synthesis and characterization of 4,7-dimethyl-4,7,10,11,15, 18-hexaazabicy-clo[8.5.5]octane (L) is described. The ligation properties of the macrobicyclic ligand towards alkaline metal cations are considered. The crystalline structures of the ligand L and of the first small azacage complexes with six-coordinate lithium geometry, [LiL](+)[BPh4](-) and [LiL](+)[ClO4](-), are presented. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(02)00562-8
• 作为产物：
  描述：

  4,7-dimethyl-15,18-ditosyl-1,4,7,10,15,18-hexaazabicyclo[8.5.5]octane 在 硫酸 、 sodium hydroxide 作用下， 以 水 为溶剂， 反应 72.0h， 以70%的产率得到4,7-dimethyl-1,4,7,10,15,18-hexaazabicyclo[8.5.5]octane
  参考文献：
  名称：

  Synthesis and characterization of 4,7-dimethyl-1,4,7,10,15,18-hexaazabicyclo[8.5.5]octane. Crystal structures of the cryptate and of the first small azacage complexes with six-coordinate lithium geometry

  摘要：

  The synthesis and characterization of 4,7-dimethyl-4,7,10,11,15, 18-hexaazabicy-clo[8.5.5]octane (L) is described. The ligation properties of the macrobicyclic ligand towards alkaline metal cations are considered. The crystalline structures of the ligand L and of the first small azacage complexes with six-coordinate lithium geometry, [LiL](+)[BPh4](-) and [LiL](+)[ClO4](-), are presented. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(02)00562-8