methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate | 938170-11-7

• 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: methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate
• CAS: 938170-11-7
• 化学式: C₂₁H₂₄N₂O₄S
• 分子量: 400.499
• InChiKey: RVJZLCGMTPJNSQ-SDXDJHTJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  84.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate 、 丙烯酰氯 以 四氢呋喃 为溶剂， 反应 1.0h， 以82%的产率得到Methyl 3-(4-methylphenyl)sulfonyl-7-oxo-2-phenyl-1,2,4,5,8,9-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
  参考文献：
  名称：

  New Three-Component Reaction:  Novel Formation of a Seven-Membered Ring by the Unexpected Reaction at the γ-Position of the β-Keto Ester

  摘要：

  The novel three-component reaction of aromatic aldehydes, ethylenediamine, and beta-keto esters is described. In this reaction, beta-keto esters react at the gamma-position which is generally unreactive to produce the seven-membered ring compounds. Products have secondary amines and beta-enamino esters, which can serve in further functionalizations to produce molecular diversity.

  DOI：

  10.1021/ol070402c
• 作为产物：
  描述：

  乙酰乙酸甲酯 在 4-二甲氨基吡啶 、 对甲苯磺酸 、 三乙胺 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 反应 30.0h， 生成 methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate
  参考文献：
  名称：

  New Three-Component Reaction:  Novel Formation of a Seven-Membered Ring by the Unexpected Reaction at the γ-Position of the β-Keto Ester

  摘要：

  The novel three-component reaction of aromatic aldehydes, ethylenediamine, and beta-keto esters is described. In this reaction, beta-keto esters react at the gamma-position which is generally unreactive to produce the seven-membered ring compounds. Products have secondary amines and beta-enamino esters, which can serve in further functionalizations to produce molecular diversity.

  DOI：

  10.1021/ol070402c

文献信息

• New Three-Component Reaction:  Novel Formation of a Seven-Membered Ring by the Unexpected Reaction at the γ-Position of the β-Keto Ester
  作者：Hiromichi Fujioka、Kenichi Murai、Ozora Kubo、Yusuke Ohba、Yasuyuki Kita

  DOI：10.1021/ol070402c

  日期：2007.4.1

  The novel three-component reaction of aromatic aldehydes, ethylenediamine, and beta-keto esters is described. In this reaction, beta-keto esters react at the gamma-position which is generally unreactive to produce the seven-membered ring compounds. Products have secondary amines and beta-enamino esters, which can serve in further functionalizations to produce molecular diversity.