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

• ChemBase编号: 313790
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H22N2O2S/c1-14-4-3-5-19(23)21(14)11-9-18(22)20-10-8-15-12-17(24-2)7-6-16(15)13-20/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: PHBRHJQTXRDFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl}pyridin-2-one
• 别名: 6-methyl-1-{3-[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}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): 2.190595
• LogD (pH = 7.4): 2.190595
• Log P: 2.190595
• 摩尔折射率: 101.8418 cm^3
• 极化性: 37.78026 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.91
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4