1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase ID: 835347
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H20FN3O2/c22-16-6-2-1-5-15(16)14-11-12-25(13-14)20(26)10-9-19-21(27)24-18-8-4-3-7-17(18)23-19/h1-8,14H,9-13H2,(H,24,27)
• InChIKey: DGJACRDWCWYQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• Synonyms: 3-{3-[3-(2-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2338746
• LogD (pH = 7.4): 3.2337906
• Log P: 3.233889
• Molar Refractivity: 99.1692 cm^3
• Polarizability: 39.272587 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -5.03
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4