bis(2-quinolylmethyl)-6-methylpyridyl-2-methylamine | 1071846-29-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: bis(2-quinolylmethyl)-6-methylpyridyl-2-methylamine
• 英文别名: N-[(6-methylpyridin-2-yl)methyl]-1-quinolin-2-yl-N-(quinolin-2-ylmethyl)methanamine
• CAS: 1071846-29-1
• 化学式: C₂₇H₂₄N₄
• 分子量: 404.514
• InChiKey: CMUFEGMNVQTJBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  41.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  叔丁基过氧化氢 、 iron(II) trifluoromethanesulfonate acetonitrile disolvate 、 bis(2-quinolylmethyl)-6-methylpyridyl-2-methylamine 以 乙腈 为溶剂， 以60%的产率得到diiron(III)(O)(OH)(bis(2-quinolylmethyl)-6-methylpyridyl-2-methylamine)2(OTf)3*H2O
  参考文献：
  名称：

  Spectroscopic and Computational Studies of (μ-Oxo)(μ-1,2-peroxo)diiron(III) Complexes of Relevance to Nonheme Diiron Oxygenase Intermediates

  摘要：

  With the goal of gaining insight into the structures of peroxo intermediates observed for oxygen-activating nonheme diiron enzymes, a series of metastable synthetic di iron (III)-peroxo complexes with [Fe-2(III)(mu-O)(mu-1,2-O-2)] cores has been characterized by X-ray absorption and resonance Raman spectroscopies, EXAFS analysis shows that this basic core structure gives rise to an Fe-Fe distance of similar to 3.15 angstrom; the distance is decreased by 0.1 angstrom upon introduction of an additional carboxylate bridge. In corresponding resonance Raman studies, vibrations arising from both the Fe-O-Fe and the Fe-O-O-Fe units can be observed, Importantly a linear correlation can be discerned between the v(O-O) frequency of a complex and its Fe-Fe distance among the subset of complexes with [Fe-2(III)(mu-OR)(mu-1,2-O-2)] cores (R = H, alkyl, aryl, or no substituent). These experimental studies are complemented by a normal coordinate analysis and DFT calculations.

  DOI：

  10.1021/jp8038225