tert-butyl 2-[4-[2-[3-[[3-[[3,5-bis[methyl-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]amino]-5-carbonochloridoylphenyl]carbamoyl]-N-methyl-5-[methyl-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate | 1191932-90-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl 2-[4-[2-[3-[[3-[[3,5-bis[methyl-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]amino]-5-carbonochloridoylphenyl]carbamoyl]-N-methyl-5-[methyl-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• CAS: 1191932-90-7
• 化学式: C₁₃₇H₂₂₇ClN₂₂O₃₁
• 分子量: 2713.89
• InChiKey: BSDCYRZEZXQKTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.2
• 重原子数：
  191
• 可旋转键数：
  65
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  524
• 氢给体数：
  2
• 氢受体数：
  47

反应信息

• 作为产物：
  描述：

  在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 生成 tert-butyl 2-[4-[2-[3-[[3-[[3,5-bis[methyl-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]amino]-5-carbonochloridoylphenyl]carbamoyl]-N-methyl-5-[methyl-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
  参考文献：
  名称：

  [EN] COMPOUNDS COMPRISING PARAMAGNETIC CHELATES ARRANGED AROUND A CENTRAL CORE AND THEIR USE IN MAGNETO RESONANCE IMAGING AND SPECTROSCOPY
  [FR] COMPOSÉS COMPRENANT DES CHÉLATES PARAMAGNÉTIQUES DISPOSÉS AUTOUR D'UN COER CENTRAL ET LEUR UTILISATION EN IMAGERIE ET SPECTROSCOPIE PAR RÉSONANCE MAGNÉTIQUE

  摘要：

  本发明涉及具有式(I)和(II)的新化合物，包含式(II)化合物的组合物，以及它们作为磁共振成像（MRI）和磁共振波谱（MRS）对比剂的用途。

  公开号：

  WO2009127715A1

文献信息

• COMPOUNDS COMPRISING PARAMAGNETIC CHELATES ARRANGED AROUND A CENTRAL CORE AND THEIR USE IN MAGNETO RESONANCE IMAGING AND SPECTROSCOPY
  申请人：Meijer Andreas

  公开号：US20110038805A1

  公开（公告）日：2011-02-17

  The present invention relates to novel compounds of formula (I) and (II), compositions comprising compounds of formula (II) and their use as contrast agents in magnetic resonance (MR) imaging (MRI) and MR spectroscopy (MRS).
• [EN] COMPOUNDS COMPRISING PARAMAGNETIC CHELATES ARRANGED AROUND A CENTRAL CORE AND THEIR USE IN MAGNETO RESONANCE IMAGING AND SPECTROSCOPY<br/>[FR] COMPOSÉS COMPRENANT DES CHÉLATES PARAMAGNÉTIQUES DISPOSÉS AUTOUR D'UN COER CENTRAL ET LEUR UTILISATION EN IMAGERIE ET SPECTROSCOPIE PAR RÉSONANCE MAGNÉTIQUE
  申请人：GE HEALTHCARE AS

  公开号：WO2009127715A1

  公开（公告）日：2009-10-22

  The present invention relates to novel compounds of formula (I) and (II), compositions comprising compounds of formula (II) and their use as contrast agents in magnetic resonance (MR) imaging (MRI) and MR spectroscopy (MRS).

  本发明涉及具有式(I)和(II)的新化合物，包含式(II)化合物的组合物，以及它们作为磁共振成像（MRI）和磁共振波谱（MRS）对比剂的用途。