7-(6-methylpyridazin-3-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 373531
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nnc(cc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C12H14N4O2/c1-8-2-3-9(15-14-8)16-5-4-12(7-16)6-10(17)13-11(12)18/h2-3H,4-7H2,1H3,(H,13,17,18)
• InChIKey: IMKSHVDFZZTSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6-methylpyridazin-3-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(6-methylpyridazin-3-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(6-methylpyridazin-3-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5536626
• LogD (pH = 7.4): -0.52179193
• Log P: -0.52052295
• Molar Refractivity: 66.2367 cm^3
• Polarizability: 24.228357 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.87
• LOG S: -1.51
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1