N-({3-methyl-7-[2-(2,4,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 382650
• 分子式: C21H24F3N3O3S
• 平均质量: 455.4937696
• 单一同位素质量: 455.1490473
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3c(cc(cc3F)F)F)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(F)cc(cc1F)F
• InChI: InChI=1S/C21H24F3N3O3S/c1-3-6-31(29,30)26-11-18-13(2)25-10-14-12-27(5-4-16(14)18)21(28)9-17-19(23)7-15(22)8-20(17)24/h7-8,10,26H,3-6,9,11-12H2,1-2H3
• InChIKey: ZZXFPAZRGZEMFP-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)propane-1-sulfonamide
• IUPAC传统名: N-({3-methyl-7-[2-(2,4,6-trifluorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({3-methyl-7-[(2,4,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6594278
• LogD (pH = 7.4): 1.8258116
• Log P: 1.8287423
• 摩尔折射率: 110.9018 cm^3
• 极化性: 42.340454 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.26
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4