6-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 450277
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C1N(Cc2c1cccn2)[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c22-19-15-8-5-11-20-16(15)12-21(19)17-9-4-10-18(17)23-13-14-6-2-1-3-7-14/h1-3,5-8,11,17-18H,4,9-10,12-13H2/t17-,18-/m1/s1
• InChIKey: WBCWDGONQUNEBK-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[(1R,2R)-2-(benzyloxy)cyclopentyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[(1R,2R)-2-(benzyloxy)cyclopentyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964049
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5330782
• LogD (pH = 7.4): 2.5336554
• Log P: 2.5336628
• Molar Refractivity: 87.9438 cm^3
• Polarizability: 33.973778 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -3.67
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4