8a-(pyridin-4-ylmethyl)decahydro-2H-2a,4a,6a,8a-tetraazacyclopenta[fg]acenaphthylen-8a-ium chloride | 1255888-73-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 8a-(pyridin-4-ylmethyl)decahydro-2H-2a,4a,6a,8a-tetraazacyclopenta[fg]acenaphthylen-8a-ium chloride
• CAS: 1255888-73-3
• 化学式: C₁₆H₂₄N₅*Cl
• 分子量: 321.853
• InChiKey: HKRLQZACPBTRFP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.98
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  22.61
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  8a-(pyridin-4-ylmethyl)decahydro-2H-2a,4a,6a,8a-tetraazacyclopenta[fg]acenaphthylen-8a-ium chloride 在 一水合肼 作用下， 反应 4.0h， 以90%的产率得到mono-N-(4-picolyl)cyclen
  参考文献：
  名称：

  Isomerism as a remarkable tool for the design of new potentially bridging macrocycle ligands: Synthesis and characterization of the [Cu(4-L1)](NO3)2·2H2O polymeric chain (4-L1=mono-N (4-picolyl)cyclen)

  摘要：

  A new coordination complex [Cu(4-L1)](NO3)(2)center dot 2H(2)O (1) based on the functionalized cyclen mono-N (4-picolyl)cyclen (4-L1) has been prepared and characterized by X-ray diffraction. The structure of 1 can be described as a monodimensional coordination polymer in which the macrocycle ligand acts as bridging ligand. Examination of the inter-chain distances revealed the presence of hydrogen bonds between oxygen atoms of the nitrate anions and the hydrogen atoms of two secondary amines of the macrocycle ligands, affording isolated "double-chain" units. The overall structure of 1 consists of alternating succession of cationic layers of infinite "double-chain" units and anionic nitrate-water H-bonded layers. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2010.07.024
• 作为产物：
  描述：

  4-氯甲基吡啶盐酸盐 、 cyclen-glyoxal 在 sodium hydroxide 作用下， 以 水 、 四氢呋喃 为溶剂， 反应 24.0h， 以84%的产率得到8a-(pyridin-4-ylmethyl)decahydro-2H-2a,4a,6a,8a-tetraazacyclopenta[fg]acenaphthylen-8a-ium chloride
  参考文献：
  名称：

  Isomerism as a remarkable tool for the design of new potentially bridging macrocycle ligands: Synthesis and characterization of the [Cu(4-L1)](NO3)2·2H2O polymeric chain (4-L1=mono-N (4-picolyl)cyclen)

  摘要：

  A new coordination complex [Cu(4-L1)](NO3)(2)center dot 2H(2)O (1) based on the functionalized cyclen mono-N (4-picolyl)cyclen (4-L1) has been prepared and characterized by X-ray diffraction. The structure of 1 can be described as a monodimensional coordination polymer in which the macrocycle ligand acts as bridging ligand. Examination of the inter-chain distances revealed the presence of hydrogen bonds between oxygen atoms of the nitrate anions and the hydrogen atoms of two secondary amines of the macrocycle ligands, affording isolated "double-chain" units. The overall structure of 1 consists of alternating succession of cationic layers of infinite "double-chain" units and anionic nitrate-water H-bonded layers. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2010.07.024