4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide | 368426-27-1

• 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: 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide
• CAS: 368426-27-1
• 化学式: C₁₁H₁₆FN₃O
• 分子量: 225.266
• InChiKey: NHYMONLPWSHTPY-UHFFFAOYSA-N

物化性质

• 沸点：
  301.6±52.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  73.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide 在 N-甲基吗啉 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 溶剂黄146 、 锌 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
  参考文献：
  名称：

  Novel, Potent Non-Covalent Thrombin Inhibitors Incorporating P3-Lactam Scaffolds

  摘要：

  Evolution of P-1-argininal inhibitor prototypes led to a series of non-covalent P-3-7-membered lactam inhibitors 1a-w, featuring novel peptidomimetic units that probe each of the S-1, S-2, and S-3 specificity pockets of thrombin. Rigid P-1-arginine surrogates possessing a wide range of basicity (calcd pK(a)'ssimilar toneutral-14) were surveyed. The design, synthesis, and biological activity of these targets are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00010-0
• 作为产物：
  描述：

  4-溴-2-氟甲苯 在 N-甲基吗啉 、 N-溴代丁二酰亚胺(NBS) 、 sodium azide 、 盐酸羟胺 、 caesium carbonate 、 三苯基膦 、 过氧化苯甲酰 作用下， 以 四氢呋喃 、 甲醇 、 四氯化碳 、 N,N-二甲基甲酰胺 为溶剂， 反应 157.0h， 生成 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide
  参考文献：
  名称：

  Novel, Potent Non-Covalent Thrombin Inhibitors Incorporating P3-Lactam Scaffolds

  摘要：

  Evolution of P-1-argininal inhibitor prototypes led to a series of non-covalent P-3-7-membered lactam inhibitors 1a-w, featuring novel peptidomimetic units that probe each of the S-1, S-2, and S-3 specificity pockets of thrombin. Rigid P-1-arginine surrogates possessing a wide range of basicity (calcd pK(a)'ssimilar toneutral-14) were surveyed. The design, synthesis, and biological activity of these targets are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00010-0

文献信息

• Novel, Potent Non-Covalent Thrombin Inhibitors Incorporating P3-Lactam Scaffolds
  作者：Jonathan Z Ho、Tony S Gibson、J.Edward Semple

  DOI：10.1016/s0960-894x(02)00010-0

  日期：2002.3

  Evolution of P-1-argininal inhibitor prototypes led to a series of non-covalent P-3-7-membered lactam inhibitors 1a-w, featuring novel peptidomimetic units that probe each of the S-1, S-2, and S-3 specificity pockets of thrombin. Rigid P-1-arginine surrogates possessing a wide range of basicity (calcd pK(a)'ssimilar toneutral-14) were surveyed. The design, synthesis, and biological activity of these targets are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.