N-({3-methyl-7-[2-(2,4,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase编号: 832433
• 分子式: C21H22F3N3O2S
• 平均质量: 437.4784896
• 单一同位素质量: 437.13848262
• SMILES: N1(C(=O)Cc2c(cc(cc2F)F)F)Cc2c(c(CNC(=O)CSC)c(nc2)C)CC1
• Canonical SMILES: CSCC(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(F)cc(cc1F)F
• InChI: InChI=1S/C21H22F3N3O2S/c1-12-17(9-26-20(28)11-30-2)15-3-4-27(10-13(15)8-25-12)21(29)7-16-18(23)5-14(22)6-19(16)24/h5-6,8H,3-4,7,9-11H2,1-2H3,(H,26,28)
• InChIKey: GUURFCOADUTLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(2,4,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({3-methyl-7-[2-(2,4,6-trifluorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)acetamide
• 别名: 2-(methylthio)-N-({3-methyl-7-[(2,4,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.725908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7449216
• LogD (pH = 7.4): 1.9130847
• Log P: 1.9157585
• 摩尔折射率: 110.3846 cm^3
• 极化性: 41.24272 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.28
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5