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

• ChemBase编号: 389618
• 分子式: C19H20F3N3O3S
• 平均质量: 427.4406096
• 单一同位素质量: 427.11774718
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3c(c(ccc3F)F)F)CC2)cnc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H20F3N3O3S/c1-11-15(9-24-29(2,27)28)13-5-6-25(10-12(13)8-23-11)18(26)7-14-16(20)3-4-17(21)19(14)22/h3-4,8,24H,5-7,9-10H2,1-2H3
• InChIKey: TWWHBMVJMVKAMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.620031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6279086
• LogD (pH = 7.4): 0.79433906
• Log P: 0.7972227
• 摩尔折射率: 101.5054 cm^3
• 极化性: 38.703865 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.48
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4