3-{[(R)-1-{[((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-ylcarbamoyl)-methyl]-carbamoyl}-2-(1-carbamimidoyl-piperidin-4-yl)-ethylsulfamoyl]-methyl}-benzoic acid methyl ester | 274928-57-3

• 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-{[(R)-1-{[((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-ylcarbamoyl)-methyl]-carbamoyl}-2-(1-carbamimidoyl-piperidin-4-yl)-ethylsulfamoyl]-methyl}-benzoic acid methyl ester
• CAS: 274928-57-3
• 化学式: C₂₈H₄₅N₉O₇S
• 分子量: 651.787
• InChiKey: HPHYQKYVPGQPHB-FQTTXOOSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.79
• 重原子数：
  45.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  246.12
• 氢给体数：
  7.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  3-{[(R)-1-{[((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-ylcarbamoyl)-methyl]-carbamoyl}-2-(1-carbamimidoyl-piperidin-4-yl)-ethylsulfamoyl]-methyl}-benzoic acid methyl ester 在 盐酸 、 lithium hydroxide 作用下， 以 乙醇 为溶剂， 生成 3-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarbamoyl)-methyl]-carbamoyl}-2-(1-carbamimidoyl-piperidin-4-yl)-ethylsulfamoyl]-methyl}-benzoic acid; TFA
  参考文献：
  名称：

  Guanylpiperidine peptidomimetics: potent and selective bis-cation inhibitors of factor Xa

  摘要：

  A novel series of rigid P-3-guanylpiperidine peptide mimics 3-14 was designed as potential factor Xa and prothrombinase inhibitors. Incorporation into a P-2-gly-P-1-argininal motified to highly potent and selective inhibitors. The synthesis and biological activities of these derivatives are reported herein. (C) 2000 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00105-0
• 作为产物：
  描述：

  methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoyl]amino]acetate 在 platinum(IV) oxide 、 palladium on activated charcoal 四氢呋喃 、 N-甲基吗啉 、 盐酸 、 lithium hydroxide 、 氢气 、 1-羟基苯并三唑 、 溶剂黄146 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 水 、 溶剂黄146 、 乙酸乙酯 、 乙腈 为溶剂， 生成 3-{[(R)-1-{[((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-ylcarbamoyl)-methyl]-carbamoyl}-2-(1-carbamimidoyl-piperidin-4-yl)-ethylsulfamoyl]-methyl}-benzoic acid methyl ester
  参考文献：
  名称：

  Guanylpiperidine peptidomimetics: potent and selective bis-cation inhibitors of factor Xa

  摘要：

  A novel series of rigid P-3-guanylpiperidine peptide mimics 3-14 was designed as potential factor Xa and prothrombinase inhibitors. Incorporation into a P-2-gly-P-1-argininal motified to highly potent and selective inhibitors. The synthesis and biological activities of these derivatives are reported herein. (C) 2000 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00105-0