[[N-[1-(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indol-5-yl]aminocarbonyl]-glycine-N-ω-t-butoxycarbonyl-L-lysine-L-phenylalanine-N-benzhydrylamide | 880546-16-7

• 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: [[N-[1-(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indol-5-yl]aminocarbonyl]-glycine-N-ω-t-butoxycarbonyl-L-lysine-L-phenylalanine-N-benzhydrylamide
• 英文别名: tert-butyl N-[(5S)-6-[[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-[[2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-5-yl]carbamoylamino]acetyl]amino]-6-oxohexyl]carbamate
• CAS: 880546-16-7
• 化学式: C₅₆H₆₄Cl₂N₈O₆
• 分子量: 1016.08
• InChiKey: NVEHBCXAVBFANG-CRKOEVGVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.2
• 重原子数：
  72
• 可旋转键数：
  23
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  175
• 氢给体数：
  6
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [[N-[1-(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indol-5-yl]aminocarbonyl]-glycine-N-ω-t-butoxycarbonyl-L-lysine-L-phenylalanine-N-benzhydrylamide 在 三氟乙酸 、 sodium hydroxide 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 0.5h， 以75%的产率得到K-14585
  参考文献：
  名称：

  PAR-2 ANTAGONISTS

  摘要：

  公开号：

  EP1806141B1
• 作为产物：
  描述：

  5-phenyloxycarbonylamino-3-(1-pyrrolidinylmethyl)-N-[1-(2,6-dichlorophenyl) methyl]-1H-indole 、 glycine-N-ω-t-butoxycarbonyl-L-lysine-L-phenylalanine-N-benzhydrylamide 在 三乙胺 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 3.0h， 以94%的产率得到[[N-[1-(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indol-5-yl]aminocarbonyl]-glycine-N-ω-t-butoxycarbonyl-L-lysine-L-phenylalanine-N-benzhydrylamide
  参考文献：
  名称：

  PAR-2 ANTAGONISTS

  摘要：

  公开号：

  EP1806141B1

文献信息

• Process for Production of (1,3-Disubstituted Indolyl)-Urea Derivatives, Intermediates Therefor, and Process for Production of the Intermediates
  申请人：Kabeya Mototsugu

  公开号：US20090012263A1

  公开（公告）日：2009-01-08

  A process for the production of (1,3-disubstituted indolyl) urea derivatives represented by the general formula (1), characterized by reacting a 1-substituted-aminoindole derivative with a phenyl halocarbonate to form a carbamate derivative, subjecting the carbamate derivative to Mannich reaction with a secondary amine and formaldehyde to form a 3-aminomethylindole derivative represented by the general formula (6), and then reacting the derivative (6) with a peptide derivative; indole derivatives represented by the general formula (6) which are intermediates for the above process; and a process for the production of the indole derivatives.

  一种制备（1,3-二取代吲哚基）脲衍生物的过程，其通式为（1），其特征在于将1-取代氨基吲哚衍生物与苯基卤代碳酸酯反应形成氨基甲酸酯衍生物，将氨基甲酸酯衍生物通过曼尼希反应与二级胺和甲醛反应形成通式（6）所表示的3-氨甲基吲哚衍生物，然后将衍生物（6）与肽衍生物反应；通式（6）所表示的吲哚衍生物是上述过程的中间体；以及制备吲哚衍生物的过程。
• Par-2 Antagonists
  申请人：Kabeya Mototsugu

  公开号：US20090012006A1

  公开（公告）日：2009-01-08

  Compounds represented by the general formula (1) or salts thereof or solvates of both; PAR-2 antagonists containing the compounds; and preventive or therapeutic agents for PAR-2 related diseases containing the antagonists as the active ingredient: (1) wherein R 1 is hydrogen, halogeno, or a group represented by the general formula (2): (wherein R 11 is straight-chain or branched C 1-6 alkylene or the like; and R 12 and R 13 together with the nitrogen atom adjacent to them form a 5- to 7-membered ring); R 2 is straight-chain or branched C 1-6 alkyl or the like; R 3 and R 4 are each independently hydrogen, one to three halogen atoms, or the like; and A 1 -A 2 -A 3 is a tripeptide residue composed of α-amino acids each independently selected from the group consisting of glycine, alanine, cyclohexylalanine, and so on.
• US8268789B2
  申请人：——

  公开号：US8268789B2

  公开（公告）日：2012-09-18