13-methyl-6-thia-1,11-diazabicyclo[9.3.1]pentadec-13-ene-12,15-dione | 1085336-94-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 13-methyl-6-thia-1,11-diazabicyclo[9.3.1]pentadec-13-ene-12,15-dione
• CAS: 1085336-94-2
• 化学式: C₁₃H₂₀N₂O₂S
• 分子量: 268.38
• InChiKey: XQSLLURSNZBIRN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.63
• 重原子数：
  18.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  44.0
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  1,3-bis(4-bromobutyl)thymine 在 sodium sulfide 、 四丁基硫酸氢铵 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以15%的产率得到13-methyl-6-thia-1,11-diazabicyclo[9.3.1]pentadec-13-ene-12,15-dione
  参考文献：
  名称：

  Structure and properties of macrocyclic compounds containing a pyrimidine fragment

  摘要：

  The structure of a series of macrocyclic compounds consisting of a pyrimidine or 1,3,5-triazine ring and an aza-or thiapolymethylene bridge connecting the N-1 and N-3 atoms of the heteroring is discussed. Some macroheterocycles undergo methylation at the sulfur atom by the action of methyl p-toluenesulfonate. The length of the polymethylene bridge determines conformation of the macroring. Compounds with a shorter bridge both in crystal and in solution are characterized by closely located structural fragments, while extension of the polymethylene chain gives rise to an unfolded structure. Conformational changes in solution are promoted by protonation of the bridging nitrogen atom, and deprotonation restores the initial structure of the macroring. The basicity of the bridging nitrogen atom depends on the geometric parameters of the macroring.

  DOI：

  10.1134/s1070428008060195