N-(6-Propionylamino-pyridin-2-yl)-3-{3-[2-(6-propionylamino-pyridin-2-ylcarbamoyl)-ethoxy]-2,2-bis-[2-(6-propionylamino-pyridin-2-ylcarbamoyl)-ethoxymethyl]-propoxy}-propionamide | 185547-76-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-(6-Propionylamino-pyridin-2-yl)-3-{3-[2-(6-propionylamino-pyridin-2-ylcarbamoyl)-ethoxy]-2,2-bis-[2-(6-propionylamino-pyridin-2-ylcarbamoyl)-ethoxymethyl]-propoxy}-propionamide
• CAS: 185547-76-6
• 化学式: C₄₉H₆₄N₁₂O₁₂
• 分子量: 1013.12
• InChiKey: IFRMPUOBFVIYMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.13
• 重原子数：
  73.0
• 可旋转键数：
  32.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  321.28
• 氢给体数：
  8.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  钴 、 N-(6-Propionylamino-pyridin-2-yl)-3-{3-[2-(6-propionylamino-pyridin-2-ylcarbamoyl)-ethoxy]-2,2-bis-[2-(6-propionylamino-pyridin-2-ylcarbamoyl)-ethoxymethyl]-propoxy}-propionamide 以 氘代甲醇 为溶剂， 生成
  参考文献：
  名称：

  Paramagnetic Cobalt(II) as an NMR Probe of Dendrimer Structure:  Mobility and Cooperativity of Dendritic Arms

  摘要：

  Cobalt(II) has been utilized as an external paramagnetic H-1 NMR probe for the study of the structure of dendrimers that possess specifically located metal recognition sites. The hyperfine-shifted H-1 NMR signals of the Co(II) complexes of several 2,6-diamidopyridine-containing dendrimers have been fully assigned by means of 1D and 2D NMR techniques, including NOE difference, EXSY, COSY, and TOCSY. Temperature-dependent T-1 values of the hyperfine-shifted signals were used to conclude that the Co(II)-dendrimer complexes are in the "liquidlike" regime, indicative of a shell-like structure instead of a "dense-core" structure. The presence of sizable cavities within the dendrimers was observed including a loosely packed conformation for the 2,6-diamidopyridino moiety to bind to potential guest molecules. Cooperativity among the dendritic arms in metal binding is also observed, whereby two dendritic arms bind to the metal center at the same time. In the case of dendrimers with the metal binding site located near the surface of the molecule, such binding cooperativity is still observed despite the large degree of freedom of the metal-binding moiety. Cooperativity among the dendritic arms cart thus be considered an intrinsic property, which has to be taken into consideration in future design of functional dendrimers for the purpose of specific recognition and catalysis. The hydrodynamic radii of these dendrimers have been determined by means of nuclear Overhouser effect at low temperature. The study offers a method for the study of the dynamics of dendrimers in solution under different conditions and upon ligand binding and recognition. The study also provides a tool for monitoring systematic variation of the metal binding site in different dendrimer frameworks for specific applications, such as catalysis and molecular recognition.

  DOI：

  10.1021/ja015856y
• 作为产物：
  描述：

  N-(6-aminopyridin-2-yl)propionamide 、 3-{3-(3-氯-3-氧代丙氧基)-2,2-二[(3-氯-3-氧代丙氧基)甲基]丙氧基}丙酰氯 生成 N-(6-Propionylamino-pyridin-2-yl)-3-{3-[2-(6-propionylamino-pyridin-2-ylcarbamoyl)-ethoxy]-2,2-bis-[2-(6-propionylamino-pyridin-2-ylcarbamoyl)-ethoxymethyl]-propoxy}-propionamide
  参考文献：
  名称：

  Supramolecular chemistry of flexible, dendritic-based structures employing molecular recognition

  摘要：

  Molecular recognition of glutarimide using 2,6-diamidopyridine units incorporated into dendritic building blocks is examined.

  DOI：

  10.1039/cc9960002737