7-benzyl 8-tert-butyl (5S,8S)-1-{[2,6-bis-(pyridin-2-yl)pyridin-4-yl]methyl}-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate | 1435402-63-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 7-benzyl 8-tert-butyl (5S,8S)-1-{[2,6-bis-(pyridin-2-yl)pyridin-4-yl]methyl}-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
• CAS: 1435402-63-3
• 化学式: C₄₁H₃₈N₆O₆
• 分子量: 710.789
• InChiKey: LAJYRAZJUJQOLQ-HXOSKORISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.67
• 重原子数：
  53.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  135.13
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  7-benzyl 8-tert-butyl (5S,8S)-1-{[2,6-bis-(pyridin-2-yl)pyridin-4-yl]methyl}-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate 在 氢溴酸 作用下， 以 二氯甲烷 、 溶剂黄146 为溶剂， 反应 3.0h， 以96.1%的产率得到(5S,8S)-1-{[2,6-bis-(pyridin-2-yl)pyridin-4-yl]methyl}-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid
  参考文献：
  名称：

  Architectural Spiroligomers Designed for Binuclear Metal Complex Templating

  摘要：

  The first structurally, spectroscopically, and electronically characterized metal-spiroligomer complexes are reported. The binuclear [M2L2](4+) ions (M = Mn, Zn) are macrocyclic "squares" and are characterized by X-ray diffraction, H-1 and C-13 NMR, electronic absorption, emission, and mass spectroscopies. The manganese complex contains two spin-independent Mn-II ions and is additionally characterized using EPR and CD spectroscopies and CV.

  DOI：

  10.1021/ic4003498
• 作为产物：
  描述：

  (3S,5S)-3-amino-1-((benzyloxy)carbonyl)-5-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid 在 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 1.0h， 生成 7-benzyl 8-tert-butyl (5S,8S)-1-{[2,6-bis-(pyridin-2-yl)pyridin-4-yl]methyl}-2,4-dioxo-3-phenyl-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
  参考文献：
  名称：

  Architectural Spiroligomers Designed for Binuclear Metal Complex Templating

  摘要：

  The first structurally, spectroscopically, and electronically characterized metal-spiroligomer complexes are reported. The binuclear [M2L2](4+) ions (M = Mn, Zn) are macrocyclic "squares" and are characterized by X-ray diffraction, H-1 and C-13 NMR, electronic absorption, emission, and mass spectroscopies. The manganese complex contains two spin-independent Mn-II ions and is additionally characterized using EPR and CD spectroscopies and CV.

  DOI：

  10.1021/ic4003498