1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[1-(methylsulfanyl)propan-2-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 762277
• 分子式: C21H27FN2OS
• 平均质量: 374.5152832
• 单一同位素质量: 374.18281271
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)C)F)CC)CCN(C2)C(CSC)C
• Canonical SMILES: CSCC(N1CCc2c(C1)cc(c(=O)n2CC)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C21H27FN2OS/c1-5-24-20-8-9-23(15(3)13-26-4)12-17(20)10-18(21(24)25)16-7-6-14(2)19(22)11-16/h6-7,10-11,15H,5,8-9,12-13H2,1-4H3
• InChIKey: BIAJQXQSJSBPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[1-(methylsulfanyl)propan-2-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[1-(methylsulfanyl)propan-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[1-methyl-2-(methylthio)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0046391
• LogD (pH = 7.4): 2.774798
• Log P: 3.5355375
• 摩尔折射率: 110.6954 cm^3
• 极化性: 41.445515 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.5
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3