1-[2-(4-fluorophenyl)ethyl]-4-[(oxan-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 644521
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: N1(C(=O)CC(C1)NC1CCOCC1)CCc1ccc(F)cc1
• Canonical SMILES: O=C1CC(CN1CCc1ccc(cc1)F)NC1CCOCC1
• InChI: InChI=1S/C17H23FN2O2/c18-14-3-1-13(2-4-14)5-8-20-12-16(11-17(20)21)19-15-6-9-22-10-7-15/h1-4,15-16,19H,5-12H2
• InChIKey: QFKNPDNUCXMULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)ethyl]-4-[(oxan-4-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)ethyl]-4-(oxan-4-ylamino)pyrrolidin-2-one
• Synonyms: 1-[2-(4-fluorophenyl)ethyl]-4-(tetrahydro-2H-pyran-4-ylamino)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9726875
• LogD (pH = 7.4): -0.73820794
• Log P: 1.1677916
• Molar Refractivity: 82.8537 cm^3
• Polarizability: 32.223072 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -1.73
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5