methyl (2R)-2-(4-hydroxyphenyl)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetate

• ChemBase ID: 608805
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@@H](C(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@H](N1Cc2c(C1=O)cccn2)c1ccc(cc1)O
• InChI: InChI=1S/C16H14N2O4/c1-22-16(21)14(10-4-6-11(19)7-5-10)18-9-13-12(15(18)20)3-2-8-17-13/h2-8,14,19H,9H2,1H3/t14-/m1/s1
• InChIKey: PJPYDLRVSVTANW-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(4-hydroxyphenyl)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetate
• IUPAC Traditional name: methyl (2R)-2-(4-hydroxyphenyl)-2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}acetate
• Synonyms: methyl (2R)-(4-hydroxyphenyl)(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -1.49

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.475879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1423843
• LogD (pH = 7.4): 1.1393889
• Log P: 1.1430064
• Molar Refractivity: 77.9978 cm^3
• Polarizability: 29.897621 Å^3
• Polar Surface Area: 79.73 Å^2