N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 829839
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(COC)CCC1)OC)C1CCCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C21H29N3O4/c1-27-13-21(8-5-9-21)20(26)22-11-14-10-16-17(23-18(14)28-2)12-24(19(16)25)15-6-3-4-7-15/h10,15H,3-9,11-13H2,1-2H3,(H,22,26)
• InChIKey: RNMYBYNIBAMXGR-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)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7651007
• LogD (pH = 7.4): 1.7651026
• Log P: 1.7651027
• Molar Refractivity: 104.9395 cm^3
• Polarizability: 40.315357 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.73
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7