1-(2-mercapto-2-methylpropyl)-methyl-1,4-diazacycloheptane | 1174551-31-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂卓
• 英文名称: 1-(2-mercapto-2-methylpropyl)-methyl-1,4-diazacycloheptane
• 英文别名: 2-Methyl-1-(4-methyl-1,4-diazepan-1-yl)propane-2-thiol；2-methyl-1-(4-methyl-1,4-diazepan-1-yl)propane-2-thiol
• CAS: 1174551-31-5
• 化学式: C₁₀H₂₂N₂S
• 分子量: 202.364
• InChiKey: SGBWKRQRKBDGJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  7.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  nickel(II) chloride hexahydrate 、 1-(2-mercapto-2-methylpropyl)-methyl-1,4-diazacycloheptane 在 MeONa 作用下， 以 甲醇 为溶剂， 生成 chloro[1-(2-mercapto-2-methylpropyl)-methyl-1,4-diazacycloheptane]nickel(II)
  参考文献：
  名称：

  Imidazole-Containing (N₃S)-Ni^II Complexes Relating to Nickel Containing Biomolecules

  摘要：

  Dimeric (N2S)Ni complexes and the monomeric N2S2 bismercaptodiazacycloheptane nickel complex, (bme-dach)Ni, serve as precursors to two N2+, N'-/S-complexes where N-2=diazacycloheptane, N'=imidazole and S=thiolate. As rare examples of nickel complexes containing a mixed thiolate/imidazole ligand set, these complexes are characterized by X-ray diffraction, UV/vis, and variable temperature H-1 NMR spectroscopies, and electrochemistry. Density functional theory computations relate the orientation of the imidazole with respect to the N2N'SNi square plane to the VT NMR observed fluxionality and activation parameters. The superoxide dismutase activity of the imidazole complexes was investigated by the nitroblue tetrazolium assay.

  DOI：

  10.1021/ic900778k

文献信息

• Imidazole-Containing (N₃S)-Ni^II Complexes Relating to Nickel Containing Biomolecules
  作者：Roxanne M. Jenkins、Michael L. Singleton、Elky Almaraz、Joseph H. Reibenspies、Marcetta Y. Darensbourg

  DOI：10.1021/ic900778k

  日期：2009.8.3

  Dimeric (N2S)Ni complexes and the monomeric N2S2 bismercaptodiazacycloheptane nickel complex, (bme-dach)Ni, serve as precursors to two N2+, N'-/S-complexes where N-2=diazacycloheptane, N'=imidazole and S=thiolate. As rare examples of nickel complexes containing a mixed thiolate/imidazole ligand set, these complexes are characterized by X-ray diffraction, UV/vis, and variable temperature H-1 NMR spectroscopies, and electrochemistry. Density functional theory computations relate the orientation of the imidazole with respect to the N2N'SNi square plane to the VT NMR observed fluxionality and activation parameters. The superoxide dismutase activity of the imidazole complexes was investigated by the nitroblue tetrazolium assay.