N-{[(2S,4S)-1-[benzyl(methyl)sulfamoyl]-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide

• ChemBase ID: 535245
• Molecular Formular: C16H24FN3O4S
• Molecular Mass: 373.4428632
• Monoisotopic Mass: 373.14715548
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)COC)N(Cc1ccccc1)C
• Canonical SMILES: COCC(=O)NC[C@@H]1C[C@@H](CN1S(=O)(=O)N(Cc1ccccc1)C)F
• InChI: InChI=1S/C16H24FN3O4S/c1-19(10-13-6-4-3-5-7-13)25(22,23)20-11-14(17)8-15(20)9-18-16(21)12-24-2/h3-7,14-15H,8-12H2,1-2H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: NUUSPNBPHHQWMW-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-1-[benzyl(methyl)sulfamoyl]-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{[(2S,4S)-1-[benzyl(methyl)sulfamoyl]-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide
• Synonyms: N-[((2S,4S)-1-{[benzyl(methyl)amino]sulfonyl}-4-fluoropyrrolidin-2-yl)methyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492929
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3154273
• LogD (pH = 7.4): -0.31542662
• Log P: -0.3154266
• Molar Refractivity: 91.725 cm^3
• Polarizability: 36.5494 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -2.45
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6