tert-butyl 10-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane-4-carboxylate | 1190114-82-9

• 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: tert-butyl 10-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane-4-carboxylate
• CAS: 1190114-82-9
• 化学式: C₁₉H₃₁N₃O₂S₂
• 分子量: 397.606
• InChiKey: IHYGAGXGGDSWFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  45.67
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 10-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane-4-carboxylate 在 盐酸 作用下， 以 甲醇 、 水 为溶剂， 生成 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane
  参考文献：
  名称：

  Two Hg(II) complexes with a capped trigonal prismatic geometry derived from multidentate macrocyclic ligands containing N and S donors, with coordinated anions

  摘要：

  Two Hg(II) complexes [HgL'(ClO(4))(2)] (1) and [HgL(ClO(4))]ClO(4) (2) derived from the macrocyclic ligands, 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane (L') and 7-(pyridin-2-ylmethyl)-1,4,10-trithia- 7,13-diazacyclopentadecane (L), have been crystallographically characterised. Ligand L and its Hg(II) complex were isolated unexpectedly, and a possible formation pathway of the ligand is proposed. By including weakly bound O atoms from the perchlorate ions, the Hg atoms in both complexes are seven-coordinate and possess capped trigonal prismatic geometries. These uncommon structures for Hg(II) complexes were achieved mainly by the relatively large size of the metal ion and the steric effect from the macrocycles. In both complexes, strong hydrogen bonding between the amine hydrogen atom and a perchlorate ion was observed. For complex 1, the interaction is N(3)-H(15)center dot center dot center dot O(8) at 2.08(12)angstrom where O(8) is of the same anion as one of the coordinated O atoms; in complex 2, a similar hydrogen bond, N(7)-H(7)center dot center dot center dot O(32), with a distance of 2.25(12)angstrom, is formed to the coordinated anion, but the second anion remains discrete. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.03.066
• 作为产物：
  描述：

  2-氨甲基吡啶 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 tert-butyl 10-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane-4-carboxylate
  参考文献：
  名称：

  Two Hg(II) complexes with a capped trigonal prismatic geometry derived from multidentate macrocyclic ligands containing N and S donors, with coordinated anions

  摘要：

  Two Hg(II) complexes [HgL'(ClO(4))(2)] (1) and [HgL(ClO(4))]ClO(4) (2) derived from the macrocyclic ligands, 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane (L') and 7-(pyridin-2-ylmethyl)-1,4,10-trithia- 7,13-diazacyclopentadecane (L), have been crystallographically characterised. Ligand L and its Hg(II) complex were isolated unexpectedly, and a possible formation pathway of the ligand is proposed. By including weakly bound O atoms from the perchlorate ions, the Hg atoms in both complexes are seven-coordinate and possess capped trigonal prismatic geometries. These uncommon structures for Hg(II) complexes were achieved mainly by the relatively large size of the metal ion and the steric effect from the macrocycles. In both complexes, strong hydrogen bonding between the amine hydrogen atom and a perchlorate ion was observed. For complex 1, the interaction is N(3)-H(15)center dot center dot center dot O(8) at 2.08(12)angstrom where O(8) is of the same anion as one of the coordinated O atoms; in complex 2, a similar hydrogen bond, N(7)-H(7)center dot center dot center dot O(32), with a distance of 2.25(12)angstrom, is formed to the coordinated anion, but the second anion remains discrete. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.03.066