rac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine | 1209048-74-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: rac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• 英文别名: 2,2,4-Trimethyl-3,4-dihydro-1,5-benzothiazepine-5-carbaldehyde；2,2,4-trimethyl-3,4-dihydro-1,5-benzothiazepine-5-carbaldehyde
• CAS: 1209048-74-7
• 化学式: C₁₃H₁₇NOS
• 分子量: 235.35
• InChiKey: KNEHKDAOMBHYOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  45.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  甲酸 、 2,2,4-三甲基-2,3,4,5-四氢-1,5-苯并硫氮杂卓 在 乙酸酐 、 三乙胺 作用下， 以 水 、 苯 为溶剂， 以89%的产率得到rac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
  参考文献：
  名称：

  rac-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine andrac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

  摘要：

  rac-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, C26H27NOS, (I), and rac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, C13H17NOS, (II), are both characterized by a planar configuration around the heterocyclic N atom. In contrast with the chair conformation of the parent benzothiazepine, which has no substituents at the heterocyclic N atom, the seven-membered ring adopts a boat conformation in (I) and a conformation intermediate between boat and twist-boat in (II). The molecules lack a symmetry plane, indicating distortions from the perfect boat or twist-boat conformations. The supramolecular architectures are significantly different, depending in (I) on C-H center dot center dot center dot O interactions and intermolecular S center dot center dot center dot S contacts, and in (II) on a single aromatic pi-pi stacking interaction.

  DOI：

  10.1107/s0108270109036646