2-benzyl-8-(naphthalen-1-ylmethyl)-9-(3-(trifluoromethyl)phenyl)-1,1,6-trioxo-2,3,4,6-tetrahydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid | 1197856-29-3

• 分子结构分类: 有机化合物
• 英文名称: 2-benzyl-8-(naphthalen-1-ylmethyl)-9-(3-(trifluoromethyl)phenyl)-1,1,6-trioxo-2,3,4,6-tetrahydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
• 英文别名: 2-Benzyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid；2-benzyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
• CAS: 1197856-29-3
• 化学式: C₃₃H₂₅F₃N₂O₅S
• 分子量: 618.633
• InChiKey: BMZIIQKLESYLBI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.11
• 重原子数：
  44.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  96.68
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-benzyl-8-(naphthalen-1-ylmethyl)-9-(3-(trifluoromethyl)phenyl)-1,1,6-trioxo-2,3,4,6-tetrahydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid 、 (S)-(-)- α-甲基苄胺 以 正庚烷 、 乙酸乙酯 为溶剂， 生成
  参考文献：
  名称：

  A Novel Heterocyclic Scaffold Formed by Ring Expansion of a Cyclic Sulfone to Sulfonamides

  摘要：

  A novel heterocyclic scaffold with a peptidomimetic backbone structure has been synthesized. The scaffold is formed by insertion of primary amines into a cyclic sulfone to give the corresponding ring-expanded sulfonamides. By varying the amine component, a series of potentially biologically interesting compounds has been synthesized.

  DOI：

  10.1021/ol9023024
• 作为产物：
  描述：

  methyl 2-benzyl-8-(naphthalen-1-ylmethyl)-9-(3-(trifluoromethyl)phenyl)-1,1,6-trioxo-2,3,4,6-tetrahydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 38.08h， 以96%的产率得到2-benzyl-8-(naphthalen-1-ylmethyl)-9-(3-(trifluoromethyl)phenyl)-1,1,6-trioxo-2,3,4,6-tetrahydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
  参考文献：
  名称：

  A Novel Heterocyclic Scaffold Formed by Ring Expansion of a Cyclic Sulfone to Sulfonamides

  摘要：

  A novel heterocyclic scaffold with a peptidomimetic backbone structure has been synthesized. The scaffold is formed by insertion of primary amines into a cyclic sulfone to give the corresponding ring-expanded sulfonamides. By varying the amine component, a series of potentially biologically interesting compounds has been synthesized.

  DOI：

  10.1021/ol9023024