tert-butyl N-[[2-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamate | 785040-42-8

• 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: tert-butyl N-[[2-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamate
• CAS: 785040-42-8
• 化学式: C₂₁H₂₅ClN₂O₃S
• 分子量: 420.96
• InChiKey: YJFIRVMNYQZRAM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  86.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[[2-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamate 在 盐酸 、 lithium hydroxide 、 二乙基异丙基胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 生成 (2S,4R)-1-[[2-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
  参考文献：
  名称：

  Non-peptide oxytocin agonists

  摘要：

  A library of compounds targeted to the vasopressin/oxytocin family of receptors was screened for activity at a cloned human oxytocin receptor using a reporter gene assay. Potency and selectivity were optimised to afford compound 39, EC50 = 33 nM. This series of compounds represents the first disclosed, non-peptide, low molecular weight agonists of the hormone oxytocin (OT). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.107
• 作为产物：
  描述：

  3-氯-4-甲基苯甲酸甲酯 在 4-二甲氨基吡啶 、 sodium hydroxide 、 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 二乙基异丙基胺 、 氨 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 1,4-二氧六环 、 四氯化碳 、 乙醇 、 二氯甲烷 为溶剂， 生成 tert-butyl N-[[2-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]carbamate
  参考文献：
  名称：

  Non-peptide oxytocin agonists

  摘要：

  A library of compounds targeted to the vasopressin/oxytocin family of receptors was screened for activity at a cloned human oxytocin receptor using a reporter gene assay. Potency and selectivity were optimised to afford compound 39, EC50 = 33 nM. This series of compounds represents the first disclosed, non-peptide, low molecular weight agonists of the hormone oxytocin (OT). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.107

文献信息

• Non-peptide oxytocin agonists
  作者：Gary Pitt、Andrzej Batt、Robert Haigh、Andrew Penson、Peter Robson、David Rooker、André Tartar、Julie Trim、Christopher Yea、Michael Roe

  DOI：10.1016/j.bmcl.2004.04.107

  日期：2004.9

  A library of compounds targeted to the vasopressin/oxytocin family of receptors was screened for activity at a cloned human oxytocin receptor using a reporter gene assay. Potency and selectivity were optimised to afford compound 39, EC50 = 33 nM. This series of compounds represents the first disclosed, non-peptide, low molecular weight agonists of the hormone oxytocin (OT). (C) 2004 Elsevier Ltd. All rights reserved.