7-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 325530
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c12c(c(C(=O)N3CC4(C(=O)NC(=O)C4)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C17H19N5O3/c1-9-6-11(13-10(2)20-21(3)14(13)18-9)15(24)22-5-4-17(8-22)7-12(23)19-16(17)25/h6H,4-5,7-8H2,1-3H3,(H,19,23,25)
• InChIKey: YXPGXKYJMBHNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99983
• LogD (pH = 7.4): -1.0005293
• Log P: -0.9996918
• Molar Refractivity: 100.2783 cm^3
• Polarizability: 33.994602 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -2.71
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 1