1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 336592
• 分子式: C22H27FN4O4S
• 平均质量: 462.5375832
• 单一同位素质量: 462.17370458
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CCC(=O)c3ccc(cc3)F)CC2)cnc1C)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C22H27FN4O4S/c1-15-20(13-25-32(30,31)26(2)3)19-10-11-27(14-17(19)12-24-15)22(29)9-8-21(28)16-4-6-18(23)7-5-16/h4-7,12,25H,8-11,13-14H2,1-3H3
• InChIKey: FDUKVPOTDHSDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
• 别名: N'-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.870156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07864169
• LogD (pH = 7.4): 0.24510169
• Log P: 0.24787848
• 摩尔折射率: 119.6292 cm^3
• 极化性: 46.297916 Å^3
• 极化表面积: 99.68 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.98
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6