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

• ChemBase编号: 339825
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: c1(C(=O)N2Cc3c(cc(SC)cc3)CC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCc2c(C1)ccc(c2)SC
• InChI: InChI=1S/C17H18N2O3S/c1-22-16-9-18-14(8-15(16)20)17(21)19-6-5-11-7-13(23-2)4-3-12(11)10-19/h3-4,7-9H,5-6,10H2,1-2H3,(H,18,20)
• InChIKey: NLUCVVXFMPWAKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.239711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8002938
• LogD (pH = 7.4): 1.7944323
• Log P: 1.8003695
• 摩尔折射率: 93.937 cm^3
• 极化性: 34.798683 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.08
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3