1-(2-methyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)pyrrolidin-2-one

• ChemBase ID: 734461
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc(c(N2C(=O)CCC2)cc1)C
• Canonical SMILES: O=C1CCCN1c1ccc(cc1C)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C18H17N3O2/c1-12-10-13(6-7-16(12)20-9-3-5-17(20)22)21-11-15-14(18(21)23)4-2-8-19-15/h2,4,6-8,10H,3,5,9,11H2,1H3
• InChIKey: VWVOKGUZHUURFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methyl-4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)pyrrolidin-2-one
• Synonyms: 6-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.386334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3859826
• LogD (pH = 7.4): 1.3864182
• Log P: 1.3864243
• Molar Refractivity: 86.4983 cm^3
• Polarizability: 32.746605 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -3.25
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2