(7'S,13'S,16'S)-7'-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-17'-hydroxy-1'-methyl-8',11',14'-trioxospiro[1,3-dihydroindene-2,10'-2,5-dithia-9,12,15-triazabicyclo[11.5.0]octadecane]-16'-carboxylic acid

• 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: (7'S,13'S,16'S)-7'-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-17'-hydroxy-1'-methyl-8',11',14'-trioxospiro[1,3-dihydroindene-2,10'-2,5-dithia-9,12,15-triazabicyclo[11.5.0]octadecane]-16'-carboxylic acid
• 化学式: C₃₄H₄₃N₅O₈S₂
• 分子量: 713.9
• InChiKey: CLJNHYCEIXOMNU-DEBFGZPSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  49
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  271
• 氢给体数：
  8
• 氢受体数：
  11

文献信息

• COMPOUND AND METHOD FOR MODULATING OPIOID RECEPTOR ACTIVITY
  申请人：Mosberg Henry I.

  公开号：US20140154272A1

  公开（公告）日：2014-06-05

  The invention provides a compound of formula (I), wherein R 1 is H, C(NH)NH 2 , an amino acid, or a peptide; X is OH, NH 2 , NHR 2 , NR 2 R 3 , an amino acid, or a peptide; R 2 and R 3 are selected from alkyl, alkylenearyl, or alkyleneheteroaryl; each R 4 and R 5 is independently H or CH 3 ; Z is 2-amino-2,3-dihydro-1H-indene-2-carboxylic acid; 2-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid; 6-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene 6-carboxylic acid; cyclohexylalanine; cyclohexylglycine; homophenylalanine; 1-naphthylalanine; 2-naphthylalanine; 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; or octahydro-1H-indole-2-carboxylic acid; n is 0, 1, 2, 3, or 4; with the proviso that X is not NH 2 when R 1 is H, R 4 is H, R 5 is CH 3 , Z is Aci, and n is 2; or a pharmaceutically acceptable salt, ester or solvate thereof. A method of treating pain and a method for treating a mu-opioid receptor mediated disorder and/or a delta-opioid receptor mediated disorder also are provided.