6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 427983
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCC3(CCC1)CCNCC3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H24N4O3/c24-16-17(25)22-15-12-13(2-3-14(15)21-16)18(26)23-10-1-4-19(7-11-23)5-8-20-9-6-19/h2-3,12,20H,1,4-11H2,(H,21,24)(H,22,25)
• InChIKey: GJGLNLYHSFKEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.506016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5585194
• LogD (pH = 7.4): -2.0666828
• Log P: -0.062138606
• Molar Refractivity: 100.8039 cm^3
• Polarizability: 37.021626 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.04
• LOG S: -3.08
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 1