4-[3-(3-Cyano-phenyl)-2-oxo-[1,3]diazepan-1-yl]-piperidine-1-carboxamidine | 198823-34-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 4-[3-(3-Cyano-phenyl)-2-oxo-[1,3]diazepan-1-yl]-piperidine-1-carboxamidine
• CAS: 198823-34-6
• 化学式: C₁₈H₂₄N₆O
• 分子量: 340.428
• InChiKey: SDXWXKONWHKGKZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.94
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  100.45
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-[3-(3-Cyano-phenyl)-2-oxo-[1,3]diazepan-1-yl]-piperidine-1-carboxamidine 在 盐酸 、 碳酸氢铵 作用下， 生成 4-[3-(3-Carbamimidoyl-phenyl)-2-oxo-[1,3]diazepan-1-yl]-piperidine-1-carboxamidine
  参考文献：
  名称：

  The de novo design and synthesis of cyclic urea inhibitors of factor Xa: Initial sar studies

  摘要：

  In this report we discuss the design, synthesis, rind validation of a novel series of cyclic urea inhibitors of the blood coagulation protein Factor Xa. This work culminates in compound 11, a mono-amidine inhibitor of fXa employing a new S4 ligand that reduces the cationic character of these analogs. Compound 11 represents a lead for a series of more potent and selective inhibitors. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00471-5
• 作为产物：
  描述：

  异氰酸间氰基苯酯 在 palladium on activated charcoal 4-二甲氨基吡啶 、 氢气 、 sodium hydride 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 70.0 ℃ 、344.74 kPa 条件下， 反应 39.0h， 生成 4-[3-(3-Cyano-phenyl)-2-oxo-[1,3]diazepan-1-yl]-piperidine-1-carboxamidine
  参考文献：
  名称：

  The de novo design and synthesis of cyclic urea inhibitors of factor Xa: Initial sar studies

  摘要：

  In this report we discuss the design, synthesis, rind validation of a novel series of cyclic urea inhibitors of the blood coagulation protein Factor Xa. This work culminates in compound 11, a mono-amidine inhibitor of fXa employing a new S4 ligand that reduces the cationic character of these analogs. Compound 11 represents a lead for a series of more potent and selective inhibitors. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00471-5