1,5-Diphenyl-3,7-bis-{2-[2-(tetrahydro-pyran-2-yloxy)-phenoxy]-ethyl}-3,7-diaza-bicyclo[3.3.1]nonan-9-one | 167561-94-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 1,5-Diphenyl-3,7-bis-{2-[2-(tetrahydro-pyran-2-yloxy)-phenoxy]-ethyl}-3,7-diaza-bicyclo[3.3.1]nonan-9-one
• CAS: 167561-94-6
• 化学式: C₄₅H₅₂N₂O₇
• 分子量: 732.917
• InChiKey: XNZAHYIQZYFJTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.03
• 重原子数：
  54.0
• 可旋转键数：
  14.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  78.93
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1,5-Diphenyl-3,7-bis-{2-[2-(tetrahydro-pyran-2-yloxy)-phenoxy]-ethyl}-3,7-diaza-bicyclo[3.3.1]nonan-9-one 在 盐酸 作用下， 生成 3,7-bis-(2-hydroxyphenoxyethyl)-1,5-diphenyl-3,7-dizabicyclo<3.3.1>nonan-9-one hydrochloride
  参考文献：
  名称：

  Synthesis of new macrocyclic bispidinone ionophores

  摘要：

  A linear synthesis, a convergent synthesis and cyclic Mannich reactions were used to prepare the macrocyclic bispidinone ionophores (6-7), (14) and (12-13). The convergent synthesis required successful alkylation of the N-unsubstituted bispidinone (9).

  DOI：

  10.1016/0040-4020(95)00161-z
• 作为产物：
  描述：

  2-(2'-tetrahydropyranoxy)phenol 、 1,5-diphenyl-3,7-di(2-chloroethyl)-3,7-diazabicyclo<3.3.1>nonan-9-one 生成 1,5-Diphenyl-3,7-bis-{2-[2-(tetrahydro-pyran-2-yloxy)-phenoxy]-ethyl}-3,7-diaza-bicyclo[3.3.1]nonan-9-one
  参考文献：
  名称：

  Synthesis of new macrocyclic bispidinone ionophores

  摘要：

  A linear synthesis, a convergent synthesis and cyclic Mannich reactions were used to prepare the macrocyclic bispidinone ionophores (6-7), (14) and (12-13). The convergent synthesis required successful alkylation of the N-unsubstituted bispidinone (9).

  DOI：

  10.1016/0040-4020(95)00161-z

文献信息

• Synthesis and metal complexes of symmetrically N-substituted bispidinones
  作者：David St.C. Black、Glen B. Deacon、Michael Rose

  DOI：10.1016/0040-4020(94)01069-c

  日期：1995.2

  The symmetrically substituted bispidinones (9-23) were prepared by the Mannich reaction. The bispidinone (28) can be used to generate the diaminoethyl derivative (25) and the diphenoxy ether (32). The crystal structure of the glycinic bispidinone (20) is reported. Metal complexes of bispidinones (4), (35-54) were prepared with copper, palladium and platinum.