gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

• ChemBase编号: 4441
• 分子式: C18H31GdN4O9
• 平均质量: 604.71014
• 单一同位素质量: 605.13320659
• SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]
• Canonical SMILES: OCC(C(N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CO)O.[Gd+3]
• InChI: InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3
• InChIKey: ZPDFIIGFYAHNSK-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
• IUPAC传统名: gadolinium(3+) 2-[4,7-bis(carboxylatomethyl)-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
• 商标名: Gadovist
• 别名: Gadobutrol

登记号

• CAS号: 138071-82-6
• PubChem SID: 160967873; 99443257
• PubChem CID: 15814656

理论计算性质

JChem

• Acid pKa: 1.5443879
• 质子受体: 13
• 质子供体: 3
• LogD (pH = 5.5): -10.374291
• LogD (pH = 7.4): -12.051273
• Log P: -9.238706
• 摩尔折射率: 141.0588 cm^3
• 极化性: 42.573895 Å^3
• 极化表面积: 194.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.47
• LOG S: -1.31
• 溶解度: 3.52e+01 g/l

详细说明

DrugBank - DB06703

• Drug Groups: approved
• Description: Gadobutrol is a contrast agent used in magnetic resonance imaging (MRI).
• Indication: For diagnostic use only. Indicated for adults and children, age 2 and over, for contrast enhancement during cranial and spinal MRI and for contrast-enhanced magnetic resonance angiography (CE-MRA). Gadobutrol is particularly suited for where the exclusion or demonstration of additional pathology may influence the choice of therapy or patient management, for detection of very small lesions and for visualization of tumors that do not readily take up contrast media. May also be suitable for perfusion studies for the diagnosis of stroke, detection of focal cerebral ischemia and tumor perfusion.
• External Links: Wikipedia