2,2',2''-(10-(44-((6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridin-3-yl)amino)-2,40,44-trioxo-6,9,12,15,18,21,24,27,30,33,36-undecaoxa-3,39-diazatetratetracontyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid | 1610784-11-6

• 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: 2,2',2''-(10-(44-((6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridin-3-yl)amino)-2,40,44-trioxo-6,9,12,15,18,21,24,27,30,33,36-undecaoxa-3,39-diazatetratetracontyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
• 英文别名: 2,2’,2”-(10-(44-((6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridine-3-yl)amino)-2,40,44-trioxo-6,9,12,15,18,21,24,27,30,33,36-undecaoxa-3,39-diazatetratetracontyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid；2-[4,7-Bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)pyridin-3-yl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• CAS: 1610784-11-6
• 化学式: C₅₃H₉₀N₁₂O₂₀
• 分子量: 1215.37
• InChiKey: OZBJQFQHWNKSML-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.36
• 重原子数：
  85.0
• 可旋转键数：
  50.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  378.14
• 氢给体数：
  6.0
• 氢受体数：
  26.0

文献信息

• COMPOUNDS COMPRISING A LINKER FOR INCREASING TRANSCYCLOOCTENE STABILITY
  申请人：Tagworks Pharmaceuticals B.V.

  公开号：EP3788032A1

  公开（公告）日：2021-03-10
• TETRAZINES FOR HIGH CLICK CONJUGATION YIELD IN VIVO AND HIGH CLICK RELEASE YIELD
  申请人：Tagworks Pharmaceuticals B.V.

  公开号：EP3787691A1

  公开（公告）日：2021-03-10