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

• ChemBase ID: 863352
• Molecular Formular: C14H19FN2O3S
• Molecular Mass: 314.3756632
• Monoisotopic Mass: 314.1100417
• SMILES: S(=O)(=O)(CCC(=O)NC[C@H]1NC[C@H](C1)F)c1ccccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H19FN2O3S/c15-11-8-12(16-9-11)10-17-14(18)6-7-21(19,20)13-4-2-1-3-5-13/h1-5,11-12,16H,6-10H2,(H,17,18)/t11-,12-/m0/s1
• InChIKey: QABVWIAFTYFEML-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.965623
• LogD (pH = 7.4): -1.3528264
• Log P: -0.057971645
• Molar Refractivity: 77.0429 cm^3
• Polarizability: 30.96499 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.5
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6