ethyl 1-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}cyclobutane-1-carboxylate

• ChemBase ID: 668817
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: N1(C(=O)c2c(C1)nccc2)C1(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C14H16N2O3/c1-2-19-13(18)14(6-4-7-14)16-9-11-10(12(16)17)5-3-8-15-11/h3,5,8H,2,4,6-7,9H2,1H3
• InChIKey: BBDOCKHLALROCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}cyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}cyclobutane-1-carboxylate
• Synonyms: ethyl 1-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutanecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924387
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0046533
• LogD (pH = 7.4): 1.0052233
• Log P: 1.0052307
• Molar Refractivity: 68.2596 cm^3
• Polarizability: 26.340687 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.12
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4