3-[3-(1-Benzyl-piperidin-4-yl)-2-oxo-[1,3]diazepan-1-yl]-benzamidine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 3-[3-(1-Benzyl-piperidin-4-yl)-2-oxo-[1,3]diazepan-1-yl]-benzamidine
• 英文别名: 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazepan-1-yl]benzenecarboximidamide
• 化学式: C₂₄H₃₁N₅O
• 分子量: 405.543
• InChiKey: IVFAJJALDLLBIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  76.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  异氰酸间氰基苯酯 在 盐酸 、 碳酸氢铵 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 75.0h， 生成 3-[3-(1-Benzyl-piperidin-4-yl)-2-oxo-[1,3]diazepan-1-yl]-benzamidine
  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

文献信息

• The de novo design and synthesis of cyclic urea inhibitors of factor Xa: Initial sar studies
  作者：Robert A. Galemmo、Thomas P. Maduskuie、Celia Dominguez、Karen A. Rossi、Robert M. Knabb、Ruth R. Wexler、Pieter F.W. Stouten

  DOI：10.1016/s0960-894x(98)00471-5

  日期：1998.10

  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.