(S)-1-(4-methoxyphenyl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine | 1063661-52-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-1-(4-methoxyphenyl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
• CAS: 1063661-52-8
• 化学式: C₂₀H₂₉N₅O₃
• 分子量: 387.482
• InChiKey: ZQJUBGYZKAIJME-KRWDZBQOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.63
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  97.76
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (S)-1-(4-methoxyphenyl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine 、 3,4-二氟苯甲酸 在 N,N'-羰基二咪唑 作用下， 以 乙腈 为溶剂， 反应 18.0h， 生成 (S)-3,4-difluoro-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
  参考文献：
  名称：

  Synthesis and evaluation of acylguanidine FXa inhibitors

  摘要：

  A series of acylguanidine derivatives were prepared and investigated as inhibitors of Factor Xa (FXa). These compounds were made by guanidine acylation with carboxylic acids using carbonyl diimidazole (CDI) as the coupling reagent. Conditions for the rapid synthesis and purification of these compounds are described along with their ability to inhibit FXa. The best FXa inhibitor is 1 with a FXa IC50 of 6 nM. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.004
• 作为产物：
  描述：

  1-(4-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea 在 氨 、 mercury(II) oxide 作用下， 以 甲醇 为溶剂， 生成 (S)-1-(4-methoxyphenyl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
  参考文献：
  名称：

  Synthesis and evaluation of acylguanidine FXa inhibitors

  摘要：

  A series of acylguanidine derivatives were prepared and investigated as inhibitors of Factor Xa (FXa). These compounds were made by guanidine acylation with carboxylic acids using carbonyl diimidazole (CDI) as the coupling reagent. Conditions for the rapid synthesis and purification of these compounds are described along with their ability to inhibit FXa. The best FXa inhibitor is 1 with a FXa IC50 of 6 nM. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.004