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

• ChemBase ID: 767480
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC)OC)C1CCCC1
• Canonical SMILES: CCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H25N3O3/c1-3-6-16(22)19-10-12-9-14-15(20-17(12)24-2)11-21(18(14)23)13-7-4-5-8-13/h9,13H,3-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: NWDYGSHXIZZCPF-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)butanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)butanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7674707
• LogD (pH = 7.4): 1.7674725
• Log P: 1.7674727
• Molar Refractivity: 91.1403 cm^3
• Polarizability: 34.81095 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.73
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6