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

• ChemBase ID: 852286
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: C12(C(=O)NC(=O)C1)CN(c1c(nccn1)OC)CC2
• Canonical SMILES: COc1nccnc1N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C12H14N4O3/c1-19-10-9(13-3-4-14-10)16-5-2-12(7-16)6-8(17)15-11(12)18/h3-4H,2,5-7H2,1H3,(H,15,17,18)
• InChIKey: MBEBROSEYZONGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.45307216
• LogD (pH = 7.4): -0.4538458
• Log P: -0.45300934
• Molar Refractivity: 66.4017 cm^3
• Polarizability: 25.02674 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.110269
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.35
• LOG S: -1.99
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1