N-(2-fluorophenyl)-3-[(1-methanesulfonylpyrrolidin-2-yl)formamido]propanamide

• ChemBase ID: 737760
• Molecular Formular: C15H20FN3O4S
• Molecular Mass: 357.4004032
• Monoisotopic Mass: 357.11585536
• SMILES: S(=O)(=O)(N1C(C(=O)NCCC(=O)Nc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccccc1F)CCNC(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C15H20FN3O4S/c1-24(22,23)19-10-4-7-13(19)15(21)17-9-8-14(20)18-12-6-3-2-5-11(12)16/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,21)(H,18,20)
• InChIKey: NEVBUSOHVGLTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-[(1-methanesulfonylpyrrolidin-2-yl)formamido]propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-[(1-methanesulfonylpyrrolidin-2-yl)formamido]propanamide
• Synonyms: 1-(methylsulfonyl)prolyl-N~1~-(2-fluorophenyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.936495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28342715
• LogD (pH = 7.4): -0.28343898
• Log P: -0.283427
• Molar Refractivity: 87.2278 cm^3
• Polarizability: 33.718422 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.74
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5