1-[4-(Methylthio)butyl]cyclobutane carboxylic acid methyl ester | 220880-26-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 1-[4-(Methylthio)butyl]cyclobutane carboxylic acid methyl ester
• 英文别名: methyl 1-(4-methylsulfanylbutyl)cyclobutane-1-carboxylate
• CAS: 220880-26-2
• 化学式: C₁₁H₂₀O₂S
• 分子量: 216.345
• InChiKey: OFZJHDOBQCERFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[4-(Methylthio)butyl]cyclobutane carboxylic acid methyl ester 在 sodium hydroxide 、 双氧水 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 30.0h， 生成 1-[4-(methylsulfonyl)butyl]cyclobutane carboxylic acid
  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：

  环丁基甲酸甲酯 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 生成 1-[4-(Methylthio)butyl]cyclobutane carboxylic 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

文献信息

• N-alkanoylphenylalanine derivatives
  申请人：——

  公开号：US20040210051A1

  公开（公告）日：2004-10-21

  Compounds of the formula: 1 are disclosed which have activity as inhibitors of binding between VCAM-1 and cells expressing VLA-4. Such compounds are useful for treating diseases whose symptoms and/or damage are related to the binding of VCAM-1 to cells expressing VLA-4.

  公式为1的化合物被披露，其具有作为VCAM-1和表达VLA-4的细胞之间结合抑制剂的活性。这些化合物对于治疗其症状和/或损伤与VCAM-1与表达VLA-4的细胞之间的结合有关的疾病是有用的。
• N-alkanoylphenylalamine derivatives
  申请人：——

  公开号：US20030109459A1

  公开（公告）日：2003-06-12

  Compounds of the formula: 1 are disclosed which have activity as inhibitors of binding between VCAM-1 and cells expressing VLA-4. Such compounds are useful for treating diseases whose symptoms and/or damage are related to the binding of VCAM-1 to cells expressing VLA-4.

  本文披露了一种化合物，其化学式为1，具有抑制VCAM-1与表达VLA-4的细胞结合的活性。这些化合物可用于治疗症状和/或损伤与VCAM-1与表达VLA-4的细胞结合有关的疾病。
• N-AROYLPHENYLALANINE DERIVATIVES
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP1005446A1

  公开（公告）日：2000-06-07
• US6455550B1
  申请人：——

  公开号：US6455550B1

  公开（公告）日：2002-09-24
• US6806365B2
  申请人：——

  公开号：US6806365B2

  公开（公告）日：2004-10-19