2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenyl-1,2-dihydropyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

• ChemBase编号: 6222
• 分子式: C20H23F3N4O5S
• 平均质量: 488.4806296
• 单一同位素质量: 488.13412552
• SMILES: C(C(=O)[C@H](C(C)C)NC(=O)Cn1c(=O)c(ccc1c1ccccc1)NS(=O)(=O)NC)(F)(F)F
• Canonical SMILES: CNS(=O)(=O)Nc1ccc(n(c1=O)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccccc1
• InChI: InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1
• InChIKey: MYFMPKCOIMRDDD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenyl-1,2-dihydropyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
• IUPAC传统名: 2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenylpyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
• 别名: 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE

登记号

• PubChem SID: 160969647; 99445085
• PubChem CID: 5289460

理论计算性质

JChem

• Acid pKa: 8.174264
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0260434
• LogD (pH = 7.4): 0.9675841
• Log P: 1.026858
• 摩尔折射率: 115.9051 cm^3
• 极化性: 43.74993 Å^3
• 极化表面积: 124.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.45
• LOG S: -4.87
• 溶解度: 6.59e-03 g/l

详细说明

DrugBank - DB08614

Drug information: experimental