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

• ChemBase编号: 479
• 分子式: C17H29GdN4O7
• 平均质量: 558.68476
• 单一同位素质量: 559.12772729
• SMILES: [Gd+3].OC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C
• Canonical SMILES: CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
• InChI: InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
• InChIKey: DPNNNPAKRZOSMO-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
• IUPAC传统名: gadolinium(3+) 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
• 商标名: ProHance; Prohance Multipack
• 别名: Gadoteridol

登记号

• CAS号: 120066-54-8
• PubChem SID: 46505738; 160963942
• PubChem CID: 60714

理论计算性质

JChem

• Acid pKa: 0.7627792
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): -8.556765
• LogD (pH = 7.4): -10.277726
• Log P: -7.54848
• 摩尔折射率: 133.5526 cm^3
• 极化性: 39.391407 Å^3
• 极化表面积: 153.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.36
• LOG S: -1.77
• 溶解度: 1.12e+01 g/l

详细说明

DrugBank - DB00597

• Drug Groups: approved
• Description: Gadoteridol provides contrast enhancement of the brain, spine and surrounding tissues resulting in improved visualization (compared with unenhanced MRI) of lesions with abnormal vascularity or those thought to cause a disruption of the normal blood brain barrier. Gadoteridol can also be used for whole body contrast enhanced MRI including the head, neck, liver, breast, musculoskeletal system and soft tissue pathologies. n MRI, visualization of normal and pathological brain tissue depends in part on variations in the radiofrequency signal intensity that occur with changes in proton density, alteration of the T1, and variation in T2. When placed in a magnetic field, gadoteridol shortens the T1 relaxation time in tissues where it accumulates. Abnormal vascularity or disruption of the blood-brain barrier allows accumulation of gadoteridol in lesions such as neoplasms, abscesses, and subacute infarcts.
• Indication: Gadoteridol is an MRI contrast agent used for contrast enhancement of the brain, spine and surrounding tissues resulting in improved visualization (compared with unenhanced MRI) of lesions with abnormal vascularity or those thought to cause a disruption of the normal blood brain barrier. Gadoteridol can also be used for whole body contrast enhanced MRI including the head, neck, liver, breast, musculoskeletal system and soft tissue pathologies.
• Affected Organisms: Humans and other mammals
• Half Life: Distribution 12 minutes (mean), elimination 100 minutes (mean).
• Elimination: Gadoteridol is eliminated in the urine with 94.4 ± 4.8% (mean ± SD) of the dose excreted within 24 hours post-injection.
• Distribution: * 204 ± 58 mL/kg
• Clearance: * 1.50+/- 0.35 mL/ min/kg; * renal cl=1.41 +/- 0.33 mL/ min/kg