2-(adamantan-1-ylsulfanyl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 671236
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: N1(C(=O)CSC23CC4CC(C2)CC(C3)C4)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H27NO2S/c23-19-12-22(11-17-3-1-2-4-18(17)19)20(24)13-25-21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,14-16,19,23H,5-13H2
• InChIKey: YVFTWPODPAXJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 2-[(1-adamantylthio)acetyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6560764
• LogD (pH = 7.4): 2.6560764
• Log P: 2.6560764
• 摩尔折射率: 101.6336 cm^3
• 极化性: 39.920376 Å^3
• 极化表面积: 40.54 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: 3.81
• LOG S: -5.16
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3