1-(cyclohexylmethyl)-4-[(quinoxalin-2-yl)amino]pyrrolidin-2-one

• ChemBase ID: 325183
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1(C(=O)CC(C1)Nc1nc2c(nc1)cccc2)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H24N4O/c24-19-10-15(13-23(19)12-14-6-2-1-3-7-14)21-18-11-20-16-8-4-5-9-17(16)22-18/h4-5,8-9,11,14-15H,1-3,6-7,10,12-13H2,(H,21,22)
• InChIKey: DQKJKADCLYOZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-4-[(quinoxalin-2-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-4-(quinoxalin-2-ylamino)pyrrolidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-4-(quinoxalin-2-ylamino)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.644268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7231271
• LogD (pH = 7.4): 2.724231
• Log P: 2.724245
• Molar Refractivity: 93.8035 cm^3
• Polarizability: 37.20564 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.97
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4