1,3,5,7-tetratert-butyl-N-[5-[(1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carbonyl)amino]naphthalen-1-yl]-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxamide | 693778-79-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1,3,5,7-tetratert-butyl-N-[5-[(1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carbonyl)amino]naphthalen-1-yl]-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxamide
• CAS: 693778-79-9
• 化学式: C₅₆H₈₂N₂O₈
• 分子量: 911.276
• InChiKey: PHVCLSRNLMGRPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.5
• 重原子数：
  66
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1,3,5,7-tetratert-butyl-N-[5-[(1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carbonyl)amino]naphthalen-1-yl]-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxamide 在 盐酸 作用下， 以 二氯甲烷 、 溶剂黄146 为溶剂， 反应 12.0h， 以77%的产率得到1,5-bis(1,3,5,7-tetra-t-butyl-2,4,6,8-tetraoxa-adamantan-9-yl-carbonylamino)-naphthalene
  参考文献：
  名称：

  2,6,9-Trioxabicyclo[3.3.1]nona-3,7-dien-4-oyl and tetraoxaadamantan-9-oyl functionalized aromatic di- and triamines: synthesis, stereochemistry and complexation

  摘要：

  Primary amino groups of di- or triaminoaryl compounds add a remarkably stable dioxinyl-alpha-oxoketene affording bis- or tris-[trioxabicyclo[3.3.1]nona-3,7-dienyl (bridged bisdioxine)] systems which can be converted into the corresponding bis- or tris-[2,4,6,8-tetraoxadamantanes] by acidic hydrolysis. Stereochemical peculiarities as well as preliminary host-guest abilities of these molecules are investigated with aid of NMR-spectroscopy, an X-ray analysis and ESI-mass spectrometry. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.01.058
• 作为产物：
  描述：

  2-[2,6-Di-tert-butyl-5-(2,2-dimethyl-propionyl)-4-oxo-4H-[1,3]dioxin-2-yl]-4,4-dimethyl-pent-1-ene-1,3-dione 、 1,5-萘二胺 以 乙腈 为溶剂， 以77%的产率得到1,3,5,7-tetratert-butyl-N-[5-[(1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carbonyl)amino]naphthalen-1-yl]-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxamide
  参考文献：
  名称：

  2,6,9-Trioxabicyclo[3.3.1]nona-3,7-dien-4-oyl and tetraoxaadamantan-9-oyl functionalized aromatic di- and triamines: synthesis, stereochemistry and complexation

  摘要：

  Primary amino groups of di- or triaminoaryl compounds add a remarkably stable dioxinyl-alpha-oxoketene affording bis- or tris-[trioxabicyclo[3.3.1]nona-3,7-dienyl (bridged bisdioxine)] systems which can be converted into the corresponding bis- or tris-[2,4,6,8-tetraoxadamantanes] by acidic hydrolysis. Stereochemical peculiarities as well as preliminary host-guest abilities of these molecules are investigated with aid of NMR-spectroscopy, an X-ray analysis and ESI-mass spectrometry. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.01.058