N-{[(2S,4S)-1-[3-(benzenesulfonyl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide

• ChemBase ID: 582339
• Molecular Formular: C17H23FN2O4S
• Molecular Mass: 370.4389232
• Monoisotopic Mass: 370.13625645
• SMILES: N1(C(=O)CCS(=O)(=O)c2ccccc2)[C@@H](C[C@@H](C1)F)CNC(=O)CC
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCS(=O)(=O)c1ccccc1)F
• InChI: InChI=1S/C17H23FN2O4S/c1-2-16(21)19-11-14-10-13(18)12-20(14)17(22)8-9-25(23,24)15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: ISHLIYANWMQDIB-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-1-[3-(benzenesulfonyl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• IUPAC Traditional name: N-{[(2S,4S)-1-[3-(benzenesulfonyl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• Synonyms: N-({(2S,4S)-4-fluoro-1-[3-(phenylsulfonyl)propanoyl]pyrrolidin-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25250638
• LogD (pH = 7.4): 0.25250646
• Log P: 0.25250646
• Molar Refractivity: 91.2357 cm^3
• Polarizability: 36.206963 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -3.19
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7