3-(Cyclopropylmethyl-amino)-propionic acid methyl ester

• 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: 3-(Cyclopropylmethyl-amino)-propionic acid methyl ester
• 英文别名: Methyl 3-[(cyclopropylmethyl)amino]propanoate；methyl 3-(cyclopropylmethylamino)propanoate
• 化学式: C₈H₁₅NO₂
• 分子量: 157.213
• InChiKey: AIEDSNICSGHOPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(Cyclopropylmethyl-amino)-propionic acid methyl ester 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
  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

文献信息

• Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
  作者：Tianbao Lu、Thomas Markotan、Frank Coppo、Bruce Tomczuk、Carl Crysler、Stephen Eisennagel、John Spurlino、Lisa Gremminger、Richard M Soll、Edward C Giardino、Roger Bone

  DOI：10.1016/j.bmcl.2004.05.002

  日期：2004.7

  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.