6-[(1-propylcyclobutyl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 481533
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C(=O)c2c(C1)nccc2)CC1(CCC1)CCC
• Canonical SMILES: CCCC1(CCC1)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C15H20N2O/c1-2-6-15(7-4-8-15)11-17-10-13-12(14(17)18)5-3-9-16-13/h3,5,9H,2,4,6-8,10-11H2,1H3
• InChIKey: FJHXTXARNVERER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-propylcyclobutyl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[(1-propylcyclobutyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[(1-propylcyclobutyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984224
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3779604
• LogD (pH = 7.4): 2.3785417
• Log P: 2.378549
• Molar Refractivity: 70.9484 cm^3
• Polarizability: 27.373951 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -3.49
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4