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

• ChemBase编号: 342889
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H20N2O2S/c1-11-8-12(2)19-17(21)16(11)18(22)20-7-6-13-9-15(23-3)5-4-14(13)10-20/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,21)
• InChIKey: ZFFMASTZELLUGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.082526
• LogD (pH = 7.4): 2.0824378
• Log P: 2.0825272
• 摩尔折射率: 96.5174 cm^3
• 极化性: 35.9384 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.09
• LOG S: -3.38
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2