(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 130401
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: O=C1O[C@@H](c2ccc(OC)c(OC)c12)[C@@H]1N(C)CCc2c1cc1OCOc1c2
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
• InChIKey: JZUTXVTYJDCMDU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: hydrastine
• 别名: Hydrastine; (3S)-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone; Hydrastine; (-)-Hydrastine; (1R,9S)-β-Hydrastine; l-Hydrastine; β-Hydrastine; (-)-β-Hydrastine

登记号

• CAS号: 118-08-1
• PubChem SID: 162224680
• PubChem CID: 197835
• CHEMBL: 497942
• Chemspider ID: 171234
• 美国药典/FDA物质标识码: 8890V3217X
• 维基百科标题: Hydrastine

理论计算性质

• Acid pKa: 14.781298
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8118249
• LogD (pH = 7.4): 2.4206343
• Log P: 2.7383814
• 摩尔折射率: 100.6129 cm^3
• 极化性: 39.22748 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 排泄: Renal
• 代谢: Hepatic

详细说明

Toronto Research Chemicals - H675701

Inhibitor of Dopamine biosynthesis.

参考文献

• Jones, D., et al.: Drug Metab. Disposition, 35, 1466 (2007)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2007)