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

• ChemBase ID: 554916
• Molecular Formular: C16H25FN4O3S
• Molecular Mass: 372.4581032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(2-fluorophenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(2-fluorophenyl)-4-isopropylpyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-N-(2-fluorophenyl)-4-isopropyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.573924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1347725
• LogD (pH = 7.4): 1.1345168
• Log P: 1.1347772
• Molar Refractivity: 95.3028 cm^3
• Polarizability: 36.933723 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.73
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3