1-(2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 582437
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c12c([nH]c(n1)CCN1C(=O)CCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1CCCN1CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H22N4O2/c1-15(2)8-10-13(14(21)16-9-15)18-11(17-10)5-7-19-6-3-4-12(19)20/h3-9H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: DWUOIYFQTMPOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 7,7-dimethyl-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 0.14
• LOG S: -2.74

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.109904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.010153733
• LogD (pH = 7.4): 0.004567453
• Log P: 0.011940247
• Molar Refractivity: 79.1633 cm^3
• Polarizability: 30.026937 Å^3
• Polar Surface Area: 78.09 Å^2