3,7-Bis[2,2-di(pyrazol-1-yl)ethyl]-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one | 1429318-96-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 3,7-Bis[2,2-di(pyrazol-1-yl)ethyl]-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• CAS: 1429318-96-6
• 化学式: C₃₅H₃₆N₁₀O
• 分子量: 612.737
• InChiKey: RNKZMUPLXSKJIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  46
• 可旋转键数：
  10
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  94.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  iron(II) perchlorate hexahydrate 、 3,7-Bis[2,2-di(pyrazol-1-yl)ethyl]-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one 以 乙腈 为溶剂， 以50%的产率得到
  参考文献：
  名称：

  First row transition metal complexes of a hexadentate pyrazole-based bispidine ligand

  摘要：

  The efficient synthesis of a new hexadentate pyrazole-based bispidine-ligand and its first-row transition metal complexes (Fe-II, Co-II, Ni-II, Cu-II and zn(II)) is reported. There are interesting structural differences between the present and earlier hexadentate bispidine ligands (tetragonally versus trigonally distorted octahedral geometries). The structural analysis of the metal-free ligand and the five complexes shows that the structure enforced by the rigid pyrazole-based bispidine is best described as distorted trigonal prismatic, and this also emerges from the spectroscopic analysis. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.06.035
• 作为产物：
  描述：

  2,2′-bis(pyrazolyl)ethanamine 、 二苄基甲酮 、 alkaline earth salt of/the/ methylsulfuric acid 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 以44.36%的产率得到3,7-Bis[2,2-di(pyrazol-1-yl)ethyl]-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
  参考文献：
  名称：

  First row transition metal complexes of a hexadentate pyrazole-based bispidine ligand

  摘要：

  The efficient synthesis of a new hexadentate pyrazole-based bispidine-ligand and its first-row transition metal complexes (Fe-II, Co-II, Ni-II, Cu-II and zn(II)) is reported. There are interesting structural differences between the present and earlier hexadentate bispidine ligands (tetragonally versus trigonally distorted octahedral geometries). The structural analysis of the metal-free ligand and the five complexes shows that the structure enforced by the rigid pyrazole-based bispidine is best described as distorted trigonal prismatic, and this also emerges from the spectroscopic analysis. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.06.035