7-(4-methoxypyrimidin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 583413
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc(ccn1)OC)CC2
• Canonical SMILES: COc1ccnc(n1)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C12H14N4O3/c1-19-9-2-4-13-11(15-9)16-5-3-12(7-16)6-8(17)14-10(12)18/h2,4H,3,5-7H2,1H3,(H,14,17,18)
• InChIKey: OFFDIRAGXXODRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxypyrimidin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(4-methoxypyrimidin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(4-methoxypyrimidin-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09418636
• LogD (pH = 7.4): 0.14166322
• Log P: 0.14315365
• Molar Refractivity: 67.0123 cm^3
• Polarizability: 25.025503 Å^3
• Polar Surface Area: 84.42 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: 1.08
• LOG S: -1.61
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2