1-methyl-5-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 861968
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c1(C(=O)N2Cc3c(cc(SC)cc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H18N2O2S/c1-18-10-14(4-6-16(18)20)17(21)19-8-7-12-9-15(22-2)5-3-13(12)11-19/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: PCSIEZSNPHUPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7085793
• LogD (pH = 7.4): 1.7085801
• Log P: 1.7085801
• 摩尔折射率: 91.2379 cm^3
• 极化性: 34.09704 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.57
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2