3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 390703
• Molecular Formular: C19H21FN2O2S
• Molecular Mass: 360.4456432
• Monoisotopic Mass: 360.13077714
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCc2cscc2)CCC1=O
• Canonical SMILES: O=C(NCc1cscc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2S/c20-16-3-1-14(2-4-16)11-19(9-6-18(24)22-19)8-5-17(23)21-12-15-7-10-25-13-15/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,23)(H,22,24)
• InChIKey: NBHIMXZKSUKTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4850683
• LogD (pH = 7.4): 2.4850683
• Log P: 2.4850686
• Molar Refractivity: 95.378 cm^3
• Polarizability: 36.527233 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.4
• LOG S: -2.91
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7