2-fluoro-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]benzamide

• ChemBase ID: 694820
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: C(=O)(c1c(F)cccc1)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccccc1F)CCS(=O)(=O)C
• InChI: InChI=1S/C17H25FN2O3S/c1-3-6-13-11-20(9-10-24(2,22)23)12-16(13)19-17(21)14-7-4-5-8-15(14)18/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3,(H,19,21)/t13-,16-/m0/s1
• InChIKey: AIDUGRPBIOXZNZ-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]benzamide
• Synonyms: 2-fluoro-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.104956
• LogD (pH = 7.4): 1.1458737
• Log P: 1.205264
• Molar Refractivity: 92.521 cm^3
• Polarizability: 36.25597 Å^3
• Polar Surface Area: 66.48 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: 1.14
• LOG S: -2.77
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7