N-{[(2S,4S)-4-fluoro-1-[4-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidin-2-yl]methyl}acetamide

• ChemBase ID: 763123
• Molecular Formular: C16H19FN4O3S
• Molecular Mass: 366.4104632
• Monoisotopic Mass: 366.11618971
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(cc1)n1cccn1)CNC(=O)C
• InChI: InChI=1S/C16H19FN4O3S/c1-12(22)18-10-15-9-13(17)11-21(15)25(23,24)16-5-3-14(4-6-16)20-8-2-7-19-20/h2-8,13,15H,9-11H2,1H3,(H,18,22)/t13-,15-/m0/s1
• InChIKey: CYEPLMIMBUUOFZ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-[4-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-[4-(pyrazol-1-yl)benzenesulfonyl]pyrrolidin-2-yl]methyl}acetamide
• Synonyms: N-[((2S,4S)-4-fluoro-1-{[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}pyrrolidin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.43
• LOG S: -2.24
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 90.6016 cm^3
• Polarizability: 35.823845 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.573725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34321153
• LogD (pH = 7.4): 0.34326798
• Log P: 0.34326872