1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 620999
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: N1(C(=O)CSc2cn(c3c2cccc3)C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H20N2O2S/c1-21-12-19(16-8-4-5-9-17(16)21)25-13-20(24)22-10-14-6-2-3-7-15(14)18(23)11-22/h2-9,12,18,23H,10-11,13H2,1H3
• InChIKey: JQSRXEHRFDTTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 2-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5763254
• LogD (pH = 7.4): 2.5763254
• Log P: 2.5763254
• 摩尔折射率: 101.7776 cm^3
• 极化性: 40.25219 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.9
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3