(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

• ChemBase编号: 72776
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1c(ccc2c1c(c[nH]2)CCN(C)C)C[C@@H]1NC(=O)OC1
• Canonical SMILES: CN(CCc1c[nH]c2c1cc(C[C@H]1COC(=O)N1)cc2)C
• InChI: InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
• InChIKey: ULSDMUVEXKOYBU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
• IUPAC传统名: zomig
• 别名: Zomig; Zomigon; AscoTopand; Zomigoro; Zolmitriptan

登记号

• CAS号: 139264-17-8
• PubChem SID: 162037697
• PubChem CID: 60857

理论计算性质

• Acid pKa: 13.002183
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3495891
• LogD (pH = 7.4): -0.08771248
• Log P: 2.0428753
• 摩尔折射率: 82.4392 cm^3
• 极化性: 32.885002 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1649

Research Area: Neurological Disease
Biological Activity:
Zolmitriptan(Zomig) is a selective serotonin receptor agonist. It is a triptan, used in the acute treatment of migraine attacks with or without aura and cluster headaches. Cytochrome 1A2 is likely to be the isoenzyme responsible for the metabolism of zolmitriptan. The increased exposure to zolmitriptan and 183C91 by cimetidine indicated that a reduction in the total daily recommended dose of zolmitriptan may be necessary when treating migraine patients who are taking nonspecific cytochrome P450 inhibitors or specific cytochrome 1A2 inhibitors. [1][2]

参考文献

• http://en.wikipedia.org/wiki/Zolmitriptan