[6-(4-Carbamimidoyl-2,6-difluoro-benzoylamino)-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid ethyl ester | 267242-16-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [6-(4-Carbamimidoyl-2,6-difluoro-benzoylamino)-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid ethyl ester
• CAS: 267242-16-0
• 化学式: C₂₂H₂₁F₂N₃O₄
• 分子量: 429.423
• InChiKey: GHCBDSLKWRJQJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  122.34
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  [6-(4-Carbamimidoyl-2,6-difluoro-benzoylamino)-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid ethyl ester 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 {6-[4-(tert-Butoxycarbonylamino-imino-methyl)-2,6-difluoro-benzoylamino]-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl}-acetic acid
  参考文献：
  名称：

  Fused bicyclic Gly-Asp β-turn mimics with potent affinity for GPIIb-IIIa. Exploration of the arginine isostere

  摘要：

  6-[4-Amidinobenzoyl]amino]-tetralone acid is a potent antagonist of GPIIb-IIIa. substitution in the meta position of the benzamidine, or replacement with a heteroaryl amidine was tolerated in this series. Use of an acyl-linked 4-alkyl piperidine as an arginine isostere also provided active compounds. Compounds from this series provided substantial systemic exposure in the rat following oral administration. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00008-1
• 作为产物：
  描述：

  4-氰基-2,6-二氟苯甲酸 在 硫化氢 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 生成 [6-(4-Carbamimidoyl-2,6-difluoro-benzoylamino)-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid ethyl ester
  参考文献：
  名称：

  Fused bicyclic Gly-Asp β-turn mimics with potent affinity for GPIIb-IIIa. Exploration of the arginine isostere

  摘要：

  6-[4-Amidinobenzoyl]amino]-tetralone acid is a potent antagonist of GPIIb-IIIa. substitution in the meta position of the benzamidine, or replacement with a heteroaryl amidine was tolerated in this series. Use of an acyl-linked 4-alkyl piperidine as an arginine isostere also provided active compounds. Compounds from this series provided substantial systemic exposure in the rat following oral administration. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00008-1