(3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(2-fluorophenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 554916
• 分子式: C16H25FN4O3S
• 平均质量: 372.4581032
• 单一同位素质量: 372.1631399
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Nc2c(F)cccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C16H25FN4O3S/c1-11(2)12-9-21(10-15(12)19-25(23,24)20(3)4)16(22)18-14-8-6-5-7-13(14)17/h5-8,11-12,15,19H,9-10H2,1-4H3,(H,18,22)/t12-,15+/m0/s1
• InChIKey: MCEKUQGAVDULTA-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(2-fluorophenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(2-fluorophenyl)-4-isopropylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-N-(2-fluorophenyl)-4-isopropyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.573924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1347725
• LogD (pH = 7.4): 1.1345168
• Log P: 1.1347772
• 摩尔折射率: 95.3028 cm^3
• 极化性: 36.933723 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.73
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3