1-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 605260
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)Cn2c(=O)cccc2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C17H18N2O2S/c1-22-15-6-5-14-11-19(9-7-13(14)10-15)17(21)12-18-8-3-2-4-16(18)20/h2-6,8,10H,7,9,11-12H2,1H3
• InChIKey: RFKRQMPIGYHZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.245008
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7515095
• LogD (pH = 7.4): 1.7515095
• Log P: 1.7515095
• 摩尔折射率: 91.3233 cm^3
• 极化性: 34.097042 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.92
• LOG S: -3.13
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3