N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-hydroxypropanamide

• ChemBase ID: 853313
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCO)OC)C1CCCC1
• Canonical SMILES: OCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H23N3O4/c1-24-16-11(9-18-15(22)6-7-21)8-13-14(19-16)10-20(17(13)23)12-4-2-3-5-12/h8,12,21H,2-7,9-10H2,1H3,(H,18,22)
• InChIKey: GITXTVLHCBEAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.042130906
• LogD (pH = 7.4): 0.042132717
• Log P: 0.042132866
• Molar Refractivity: 88.314 cm^3
• Polarizability: 33.632385 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: -2.33
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6