1-[4-(1-Methyl-1H-tetrazol-5-yl)-benzyl]-cyclopentanecarboxylic acid methyl ester | 220875-95-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[4-(1-Methyl-1H-tetrazol-5-yl)-benzyl]-cyclopentanecarboxylic acid methyl ester
• CAS: 220875-95-6
• 化学式: C₁₆H₂₀N₄O₂
• 分子量: 300.36
• InChiKey: GDNKWDANUOODIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.15
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  69.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-[4-(1-Methyl-1H-tetrazol-5-yl)-benzyl]-cyclopentanecarboxylic acid methyl ester 在 sodium hydroxide 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 15.0h， 生成 (S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1-[4-(1-methyl-1H-tetrazol-5-yl)-benzyl]-cyclopentanecarbonyl}-amino)-propionic acid methyl ester
  参考文献：
  名称：

  N-Cycloalkanoyl-l-Phenylalanine Derivatives as VCAM/VLA-4 Antagonists

  摘要：

  A systematic structure-activity relationship investigation of the lead compound I resulted the identification of several N-[(substituted alkyl)cycloalkanoyl]-4-[((2,6-dichlorophenyl)carbonyl)amino]-L-phenylalanine derivatives as potent VCAM/VLA-4 antagonists. The data are consistent with a model of these compounds in which these alkanoylphenylalanines reside in a compact gauche (-) bioactive conformation. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00386-4
• 作为产物：
  描述：

  环戊烷甲酸甲酯 、 4-(1-methyltetrazol-5-yl)benzyl chloride 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 15.0h， 生成 1-[4-(1-Methyl-1H-tetrazol-5-yl)-benzyl]-cyclopentanecarboxylic acid methyl ester
  参考文献：
  名称：

  N-Cycloalkanoyl-l-Phenylalanine Derivatives as VCAM/VLA-4 Antagonists

  摘要：

  A systematic structure-activity relationship investigation of the lead compound I resulted the identification of several N-[(substituted alkyl)cycloalkanoyl]-4-[((2,6-dichlorophenyl)carbonyl)amino]-L-phenylalanine derivatives as potent VCAM/VLA-4 antagonists. The data are consistent with a model of these compounds in which these alkanoylphenylalanines reside in a compact gauche (-) bioactive conformation. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00386-4