3'-(methoxycarbonyl)-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclobutane-1,4'-pyrazolo[3,4-b]pyridine]-3-carboxylic acid

• ChemBase ID: 681983
• Molecular Formular: C12H13N3O5
• Molecular Mass: 279.24872
• Monoisotopic Mass: 279.08552053
• SMILES: c12c(NC(=O)CC32CC(C3)C(=O)O)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C1(CC(=O)N2)CC(C1)C(=O)O
• InChI: InChI=1S/C12H13N3O5/c1-20-11(19)8-7-9(15-14-8)13-6(16)4-12(7)2-5(3-12)10(17)18/h5H,2-4H2,1H3,(H,17,18)(H2,13,14,15,16)
• InChIKey: DNHHADCYTOPCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(methoxycarbonyl)-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclobutane-1,4'-pyrazolo[3,4-b]pyridine]-3-carboxylic acid
• IUPAC Traditional name: 3'-(methoxycarbonyl)-6'-oxo-5',7'-dihydro-1'H-spiro[cyclobutane-1,4'-pyrazolo[3,4-b]pyridine]-3-carboxylic acid
• Synonyms: 3'-(methoxycarbonyl)-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclobutane-1,4'-pyrazolo[3,4-b]pyridine]-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4961362
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1066713
• LogD (pH = 7.4): -3.581208
• Log P: -0.10992537
• Molar Refractivity: 66.8423 cm^3
• Polarizability: 24.956604 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.44
• LOG S: -2.17
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 3