1-[[[[2-[(1,1-dimethylethoxy)carbonylamino]ethyl]amino]thioxomethyl]-amino]-4-[[[[[[2-(1,1-dimethylethoxy)carbonylamino]ethyl]amino]thioxomethyl]-amino]piperidin-4-yl]piperazine

• 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: 1-[[[[2-[(1,1-dimethylethoxy)carbonylamino]ethyl]amino]thioxomethyl]-amino]-4-[[[[[[2-(1,1-dimethylethoxy)carbonylamino]ethyl]amino]thioxomethyl]-amino]piperidin-4-yl]piperazine
• 英文别名: tert-butyl N-[2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]piperazin-1-yl]piperidine-1-carbothioyl]amino]ethyl]carbamate
• 化学式: C₂₅H₄₇N₇O₄S₂
• 分子量: 573.825
• InChiKey: AXQPTUAEUWRWQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  38
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  175
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  苦味酸 、 碘乙烷 、 1-[[[[2-[(1,1-dimethylethoxy)carbonylamino]ethyl]amino]thioxomethyl]-amino]-4-[[[[[[2-(1,1-dimethylethoxy)carbonylamino]ethyl]amino]thioxomethyl]-amino]piperidin-4-yl]piperazine 以31 mg的产率得到1-(4,5-dihydro-1H-imidazol-2-yl)-4-[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]piperazine picrate
  参考文献：
  名称：

  Synthesis and analgesic activity of a series of new azaalkane bis-guanidinium and bis(2-aminoimidazolinium) compounds

  摘要：

  In the present paper, we wish to report the synthesis and antinociceptive activity of a series of new azaalkane bis(2-aminoimidazolinium) compounds from which, N,N'-di(4,5-dihydro-1H-imidazol-2-yl)-3-aza-1,6-hexanediamine 2a has shown the best analgesic properties in vivo in two different assays (i.e., acetic acid-induced writhing test and hot-plate test in mice), as well as oral bioavailability. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00637-5
• 作为产物：
  描述：

  N-Boc-2-异硫氰酰基乙胺 、 4-哌嗪哌啶 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 以804 mg的产率得到1-[[[[2-[(1,1-dimethylethoxy)carbonylamino]ethyl]amino]thioxomethyl]-amino]-4-[[[[[[2-(1,1-dimethylethoxy)carbonylamino]ethyl]amino]thioxomethyl]-amino]piperidin-4-yl]piperazine
  参考文献：
  名称：

  Synthesis and analgesic activity of a series of new azaalkane bis-guanidinium and bis(2-aminoimidazolinium) compounds

  摘要：

  In the present paper, we wish to report the synthesis and antinociceptive activity of a series of new azaalkane bis(2-aminoimidazolinium) compounds from which, N,N'-di(4,5-dihydro-1H-imidazol-2-yl)-3-aza-1,6-hexanediamine 2a has shown the best analgesic properties in vivo in two different assays (i.e., acetic acid-induced writhing test and hot-plate test in mice), as well as oral bioavailability. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00637-5