N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methanesulfonylacetamide

• ChemBase ID: 850345
• Molecular Formular: C8H15FN2O3S
• Molecular Mass: 238.2797032
• Monoisotopic Mass: 238.07874157
• SMILES: S(=O)(=O)(CC(=O)NC[C@H]1NC[C@H](C1)F)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CS(=O)(=O)C
• InChI: InChI=1S/C8H15FN2O3S/c1-15(13,14)5-8(12)11-4-7-2-6(9)3-10-7/h6-7,10H,2-5H2,1H3,(H,11,12)/t6-,7-/m0/s1
• InChIKey: YEFLUFQWXQXFKR-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methanesulfonylacetamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methanesulfonylacetamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.330336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.012228
• LogD (pH = 7.4): -3.4254034
• Log P: -2.815239
• Molar Refractivity: 52.6489 cm^3
• Polarizability: 21.53542 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.11
• LOG S: -1.5
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4