1,3-dimethyl-4-{2-oxa-7-azaspiro[4.5]decan-7-yl}-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 611588
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c12c(N3CC4(COCC4)CCC3)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1N1CCCC3(C1)COCC3)c(C)nn2C
• InChI: InChI=1S/C17H22N4O3/c1-11-13-14(12(16(22)23)8-18-15(13)20(2)19-11)21-6-3-4-17(9-21)5-7-24-10-17/h8H,3-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: UUIFJINJGWFZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-{2-oxa-7-azaspiro[4.5]decan-7-yl}-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-4-{2-oxa-7-azaspiro[4.5]decan-7-yl}pyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1,3-dimethyl-4-(2-oxa-7-azaspiro[4.5]dec-7-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.406232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17937864
• LogD (pH = 7.4): -1.9361696
• Log P: 0.9489326
• Molar Refractivity: 101.1671 cm^3
• Polarizability: 34.074608 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -4.79
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2