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

• ChemBase ID: 832012
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1OCCOC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1COCCO1)C1CCCC1
• InChI: InChI=1S/C19H25N3O5/c1-25-18-12(9-20-17(23)16-11-26-6-7-27-16)8-14-15(21-18)10-22(19(14)24)13-4-2-3-5-13/h8,13,16H,2-7,9-11H2,1H3,(H,20,23)
• InChIKey: RKOQXRYMDWLGCE-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)-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,4-dioxane-2-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197791
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44170052
• LogD (pH = 7.4): 0.44170183
• Log P: 0.44170246
• Molar Refractivity: 97.1856 cm^3
• Polarizability: 37.380886 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -3.26
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 5