3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 564909
• Molecular Formular: C22H19FN2O2
• Molecular Mass: 362.3968632
• Monoisotopic Mass: 362.14305608
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H19FN2O2/c23-19-9-5-4-8-17(19)16-12-13-25(14-16)22(27)18-10-11-20(24-21(18)26)15-6-2-1-3-7-15/h1-11,16H,12-14H2,(H,24,26)
• InChIKey: SQYKYWJDGOWGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5896857
• LogD (pH = 7.4): 2.5889444
• Log P: 2.5896952
• Molar Refractivity: 103.7423 cm^3
• Polarizability: 38.534405 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -4.24
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3