Methyl 4-methylbenzenesulfonate;2-[4,7,10-tris(carboxymethyl)-6-[[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl-(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic 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: Methyl 4-methylbenzenesulfonate;2-[4,7,10-tris(carboxymethyl)-6-[[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl-(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• 英文别名: methyl 4-methylbenzenesulfonate;2-[4,7,10-tris(carboxymethyl)-6-[[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl-(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• 化学式: C76H111F3N14O22S3
• 分子量: 1726.0
• InChiKey: ATYXSGJSUDGOND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  118
• 可旋转键数：
  36
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  541
• 氢给体数：
  13
• 氢受体数：
  36