2,2-dimethyl-N-[6-(([2-(methylpyridin-2-ylmethylamino)ethyl]pyridin-2-ylmethylamino)methyl)pyridin-2-yl]propionamide | 932378-99-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2,2-dimethyl-N-[6-(([2-(methylpyridin-2-ylmethylamino)ethyl]pyridin-2-ylmethylamino)methyl)pyridin-2-yl]propionamide
• 英文别名: 2,2-dimethyl-N-[6-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]pyridin-2-yl]propanamide
• CAS: 932378-99-9
• 化学式: C₂₆H₃₄N₆O
• 分子量: 446.596
• InChiKey: YLKPKSDKXWIMOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  33
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  74.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  iron(II) tetrafluoroborate hexahydrate 、 2,2-dimethyl-N-[6-(([2-(methylpyridin-2-ylmethylamino)ethyl]pyridin-2-ylmethylamino)methyl)pyridin-2-yl]propionamide 、 四苯硼钠 在 triethyl amine 作用下， 以 甲醇 为溶剂， 以51%的产率得到(2,2-dimethyl-N-[6-(([2-(methylpyridin-2-ylmethylamino)ethyl]pyridin-2-ylmethylamino)methyl)pyridin-2-yl]propionamide(-1H))iron(II) tetraphenylborate dihydrate
  参考文献：
  名称：

  Fe(II) Mononuclear Complexes with a New Aminopyridyl Ligand Bearing a Pivaloylamido Arm. Preparation and Spectroscopic Characterizations of a Fe^III-Hydroperoxo Complex with Oxygen and Nitrogen Donors

  摘要：

  Two new mononuclear Fe-II complexes, [(L(5)(2)aH)Fe-II](PF6)(2) (1-(PF6)(2)) and [(L(5)(2)a)Fe-II]BPh4 (2-(BPh4)) have been synthesized with the new aminopyridyl ligand bearing a pivaloylamido arm L(5)(2)aH (2,2-dimethyl-N-[6-({[2-(methyl-pyridin-2-ylmethyl-amino)-ethyl]-pyridin-2-ylmethyl-amino}-methyl)-pyridin-2-yl]-propionamide), or its deprotonated form L(5)(2)a(-). The structures of the ferrous complexes have been determined by X-ray analysis. The mononuclear Fe-II is in a pseudo-octahedral environment in both complexes, the six positions around the metal center being occupied by five nitrogen atoms and one oxygen atom from the ligand. Whatever the protonation state of the amide function, the structures are very similar, the Fe-II being 6-fold coordinated by the two amines, three pyridines, and the oxygen atom from the ligand. These two complexes exhibit an acid/base equilibrium in solution that has been studied by UV-vis spectroscopy and cyclic voltammetry in acetonitrile. The reactivity of 1-(PF6)(2) with H2O2 in methanol affords the formation of a new low-spin Fe-III(OOH) intermediate in which the oxygen atom is retained in the coordination sphere of the metal.

  DOI：

  10.1021/ic0623415