C-[{4-[amino-(4-fluoro-phenyl)-methyl]-[1,3,5]trithian-2-yl}-(4-fluoro-phenyl)]-methylamine | 928664-01-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: C-[{4-[amino-(4-fluoro-phenyl)-methyl]-[1,3,5]trithian-2-yl}-(4-fluoro-phenyl)]-methylamine
• 英文别名: 2,4-Bis-[amino-(4-fluorophenyl)-methyl]-[1,3,5]trithiane
• CAS: 928664-01-1
• 化学式: C₁₇H₁₈F₂N₂S₃
• 分子量: 384.538
• InChiKey: QYHJVXFDSQSQGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.49
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  52.04
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  C-[{4-[amino-(4-fluoro-phenyl)-methyl]-[1,3,5]trithian-2-yl}-(4-fluoro-phenyl)]-methylamine 在 4-二甲氨基吡啶 、 N-羟基丁二酰亚胺 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 N-(6-amino-pyridin-2-yl)-N'-[{4-[[3-(6-amino-pyridin-2-ylcarbamoyl)-propionylamino]-(4-fluoro-phenyl)-methyl]-[1,3,5]trithian-2-yl}-(4-fluoro-phenyl)-methyl]-succinamide
  参考文献：
  名称：

  Photoactive Barbiturate Receptors:  An Ultimate Lock-and-Key System in Which the Key Unlocks the Lock

  摘要：

  Conditional photofragmentation is achieved with binary systems incorporating the isophthaloyl bis-aminopyridine barbiturate recognition motif and dithiane- or trithiane-based photolabile modules, which cleave only in the presence of an external sensitizer. The components of the host-guest molecular recognition pair were each outfitted with either the sensitizer or the photocleavable module. In these pairs, photoinduced fragmentation is contingent on a molecular recognition event, which brings the sensitizer into the immediate proximity of the photolabile latch.

  DOI：

  10.1021/ol0700153
• 作为产物：
  描述：

  生成 C-[{4-[amino-(4-fluoro-phenyl)-methyl]-[1,3,5]trithian-2-yl}-(4-fluoro-phenyl)]-methylamine
  参考文献：
  名称：

  Photoactive Barbiturate Receptors:  An Ultimate Lock-and-Key System in Which the Key Unlocks the Lock

  摘要：

  Conditional photofragmentation is achieved with binary systems incorporating the isophthaloyl bis-aminopyridine barbiturate recognition motif and dithiane- or trithiane-based photolabile modules, which cleave only in the presence of an external sensitizer. The components of the host-guest molecular recognition pair were each outfitted with either the sensitizer or the photocleavable module. In these pairs, photoinduced fragmentation is contingent on a molecular recognition event, which brings the sensitizer into the immediate proximity of the photolabile latch.

  DOI：

  10.1021/ol0700153