6-[(1R)-1-(4-methoxyphenyl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 398317
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C16H16N2O2/c1-11(12-5-7-13(20-2)8-6-12)18-10-15-14(16(18)19)4-3-9-17-15/h3-9,11H,10H2,1-2H3/t11-/m1/s1
• InChIKey: AFOQNSPNOYRXRN-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956993
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8690591
• LogD (pH = 7.4): 1.8696344
• Log P: 1.8696419
• Molar Refractivity: 76.2999 cm^3
• Polarizability: 29.161833 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -2.71
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3