2-chloro-4,6-bis{4-{6-{[1-hydroxy-2-(methyl)prop-2-yl]amino}-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-s-triazin-2-yl}-piperazin-1-yl}-s-triazine | 1401415-09-5

• 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: 2-chloro-4,6-bis{4-{6-{[1-hydroxy-2-(methyl)prop-2-yl]amino}-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-s-triazin-2-yl}-piperazin-1-yl}-s-triazine
• CAS: 1401415-09-5
• 化学式: C₃₉H₆₀ClN₁₇O₆
• 分子量: 898.469
• InChiKey: AFNXDOBWNZHETA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  63.0
• 可旋转键数：
  12.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  236.89
• 氢给体数：
  4.0
• 氢受体数：
  23.0

反应信息

• 作为反应物：
  描述：

  哌嗪 、 2-chloro-4,6-bis{4-{6-{[1-hydroxy-2-(methyl)prop-2-yl]amino}-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-s-triazin-2-yl}-piperazin-1-yl}-s-triazine 在 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 9.0h， 以80%的产率得到1-{4,6-bis{4-{6-{[1-hydroxy-2-(methyl)prop-2-yl]amino}-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-s-triazin-2-yl}-piperazin-1-yl}-s-triazin-2-yl}-piperazine
  参考文献：
  名称：

  Design, synthesis and structure of new dendritic melamines. First use of a tandem C-2-substituted serinol—O,O-masked 4-piperidone as a peripheral unit in iterative synthesis

  摘要：

  The iterative chemoselective amination of cyanuric chloride to dimers of new G-2 dendritic N-substituted-2,4,6-triamino-s-triazines (melamines) having C-2-substituted 2-aminopropane-1,3-diols ('serinols') in tandem with the ethylene ketal of 4-piperidone as peripheral units is reported. The structure as a function of increasing molecular size was studied by NMR spectroscopy, DFT calculation and AFM imaging. A concise nomenclature defining the restricted rotational phenomena about the newly created C(s-triazine)-N(exocyclic) partial double bonds, seen as axes of (pro)diastereomerism, is used. We propose a new form of frontier rotamerism for the dendrimer surface, which operates over a long range. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.07.096
• 作为产物：
  描述：

  2-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropan-1-ol 在 potassium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 72.5h， 生成 2-chloro-4,6-bis{4-{6-{[1-hydroxy-2-(methyl)prop-2-yl]amino}-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-s-triazin-2-yl}-piperazin-1-yl}-s-triazine
  参考文献：
  名称：

  Design, synthesis and structure of new dendritic melamines. First use of a tandem C-2-substituted serinol—O,O-masked 4-piperidone as a peripheral unit in iterative synthesis

  摘要：

  The iterative chemoselective amination of cyanuric chloride to dimers of new G-2 dendritic N-substituted-2,4,6-triamino-s-triazines (melamines) having C-2-substituted 2-aminopropane-1,3-diols ('serinols') in tandem with the ethylene ketal of 4-piperidone as peripheral units is reported. The structure as a function of increasing molecular size was studied by NMR spectroscopy, DFT calculation and AFM imaging. A concise nomenclature defining the restricted rotational phenomena about the newly created C(s-triazine)-N(exocyclic) partial double bonds, seen as axes of (pro)diastereomerism, is used. We propose a new form of frontier rotamerism for the dendrimer surface, which operates over a long range. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.07.096