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

• ChemBase ID: 560309
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1OCCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCCO1)C1CCCC1
• InChI: InChI=1S/C19H25N3O4/c1-25-18-12(10-20-17(23)16-7-4-8-26-16)9-14-15(21-18)11-22(19(14)24)13-5-2-3-6-13/h9,13,16H,2-8,10-11H2,1H3,(H,20,23)
• InChIKey: DFOZNBGRUQQVOS-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)oxolane-2-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)oxolane-2-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.325355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0659984
• LogD (pH = 7.4): 1.0659999
• Log P: 1.0660003
• Molar Refractivity: 95.6521 cm^3
• Polarizability: 36.64935 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -3.1
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5