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

• ChemBase ID: 610824
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C1(=O)N(Cc2c1cccn2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C13H16N2O2/c16-10-5-3-9(4-6-10)15-8-12-11(13(15)17)2-1-7-14-12/h1-2,7,9-10,16H,3-6,8H2/t9-,10-
• InChIKey: OXYUVTFOJNFBKO-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 24.32709 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.951456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29823083
• LogD (pH = 7.4): 0.2988095
• Log P: 0.298817
• Molar Refractivity: 63.489 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1
• Log P: -0.32
• LOG S: -1.93