1-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-oxoethyl]-4-phenylpyrrolidin-2-one

• ChemBase编号: 828870
• 分子式: C24H31N5O4S
• 平均质量: 485.59904
• 单一同位素质量: 485.2096755
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CN3C(=O)CC(C3)c3ccccc3)CC2)cnc1C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C24H31N5O4S/c1-17-22(13-26-34(32,33)27(2)3)21-9-10-28(15-20(21)12-25-17)24(31)16-29-14-19(11-23(29)30)18-7-5-4-6-8-18/h4-8,12,19,26H,9-11,13-16H2,1-3H3
• InChIKey: WIWQNAANDZCMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-oxoethyl]-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-[2-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-oxoethyl]-4-phenylpyrrolidin-2-one
• 别名: N,N-dimethyl-N'-({3-methyl-7-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.870187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79898787
• LogD (pH = 7.4): -0.6325294
• Log P: -0.62975264
• 摩尔折射率: 129.8645 cm^3
• 极化性: 50.70415 Å^3
• 极化表面积: 102.92 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.38
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 5