(R)-2-[{(S)-1-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-ethyl}-(2-chloro-propionyl)-amino]-propionic acid ethyl ester | 441772-12-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: (R)-2-[{(S)-1-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-ethyl}-(2-chloro-propionyl)-amino]-propionic acid ethyl ester
• CAS: 441772-12-9
• 化学式: C₂₃H₂₆ClNO₇S
• 分子量: 495.981
• InChiKey: DEYVHZGYOUZAPO-MERJSTESSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.72
• 重原子数：
  33.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  99.21
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (R)-2-[{(S)-1-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-ethyl}-(2-chloro-propionyl)-amino]-propionic acid ethyl ester 在 palladium on activated charcoal sodium azide 、 氢气 作用下， 以 乙醇 、 二甲基亚砜 为溶剂， 20.0~80.0 ℃ 、344.74 kPa 条件下， 反应 8.0h， 生成 (3R,6R)-1-{(S)-1-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-ethyl}-3,6-dimethyl-piperazine-2,5-dione
  参考文献：
  名称：

  Synthesis and structure–Activity relationships of M2-Selective muscarinic receptor ligands in the 1-[4-(4-Arylsulfonyl)-phenylmethyl]-4-(4-piperidinyl)-piperazine family

  摘要：

  The synthesis and muscarinic binding properties of compounds based on the 1-[4-(4-arylsulfonyl)phenylmethyl]-4-(1aroyl-4-piperidinyl)-piperazine skeleton are described. For Compounds. substituted with appropriately configured methyl groups at the benzylic center and at the piperazine 2-position. high levels of selective, M-2 subtype affinity could be obtained. particularly when the terminal N-aroyl residue was ortho-substituted. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00024-0
• 作为产物：
  描述：

  N-{(S)-1-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-ethyl}-2,2,2-trifluoro-acetamide 在 氢氧化钾 、 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 反应 20.0h， 生成 (R)-2-[{(S)-1-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-ethyl}-(2-chloro-propionyl)-amino]-propionic acid ethyl ester
  参考文献：
  名称：

  Synthesis and structure–Activity relationships of M2-Selective muscarinic receptor ligands in the 1-[4-(4-Arylsulfonyl)-phenylmethyl]-4-(4-piperidinyl)-piperazine family

  摘要：

  The synthesis and muscarinic binding properties of compounds based on the 1-[4-(4-arylsulfonyl)phenylmethyl]-4-(1aroyl-4-piperidinyl)-piperazine skeleton are described. For Compounds. substituted with appropriately configured methyl groups at the benzylic center and at the piperazine 2-position. high levels of selective, M-2 subtype affinity could be obtained. particularly when the terminal N-aroyl residue was ortho-substituted. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00024-0