3-[3-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxypropoxy]-5-chlorobenzoic acid | 245116-22-7

• 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: 3-[3-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxypropoxy]-5-chlorobenzoic acid
• CAS: 245116-22-7
• 化学式: C₂₁H₃₀ClN₃O₈
• 分子量: 487.938
• InChiKey: GOKQFNORBSANEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  33
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  145
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  3-[3-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxypropoxy]-5-chlorobenzoic acid 在 dimethylaminomethyl-polystyrene resin 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 3-chloro-N-(cyclopropylmethyl)-5-[3-(diaminomethylideneamino)oxypropoxy]-N-(2-methoxyethyl)benzamide
  参考文献：
  名称：

  Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis

  摘要：

  Through structure-based drug design and parallel synthesis, we have discovered a novel series of nonpeptidic phenyl-based thrombin inhibitors using oxyguanidines as guanidine bioisosteres. These compounds have been found to be highly potent, highly selective, and orally bioavailable. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.002
• 作为产物：
  描述：

  Benzyl 3-chloro-5-(3-hydroxypropoxy)benzoate 在 sodium hydroxide 、 三苯基膦 、 甲胺 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-[3-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxypropoxy]-5-chlorobenzoic acid
  参考文献：
  名称：

  Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis

  摘要：

  Through structure-based drug design and parallel synthesis, we have discovered a novel series of nonpeptidic phenyl-based thrombin inhibitors using oxyguanidines as guanidine bioisosteres. These compounds have been found to be highly potent, highly selective, and orally bioavailable. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.002