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

• ChemBase ID: 557527
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H20N4O2/c25-19(24-13-5-9-18(24)16-8-3-4-12-21-16)11-10-17-20(26)23-15-7-2-1-6-14(15)22-17/h1-4,6-8,12,18H,5,9-11,13H2,(H,23,26)
• InChIKey: GRSOXPNTQMGZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 3-[3-oxo-3-(2-pyridin-2-ylpyrrolidin-1-yl)propyl]quinoxalin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3783514
• LogD (pH = 7.4): 2.3923578
• Log P: 2.3926394
• Molar Refractivity: 96.065 cm^3
• Polarizability: 38.72526 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -1.54
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4