3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 488842
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H26N4O2/c1-23-11-4-7-20(8-12-23)9-13-24(14-10-20)19(26)17-18(25)22-16-6-3-2-5-15(16)21-17/h2-3,5-6H,4,7-14H2,1H3,(H,22,25)
• InChIKey: QVNKLAMXRVSZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1H-quinoxalin-2-one
• Synonyms: 3-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.054435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5164878
• LogD (pH = 7.4): -0.7126431
• Log P: 1.6190614
• Molar Refractivity: 104.6567 cm^3
• Polarizability: 38.56319 Å^3
• Polar Surface Area: 65.01 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: 1.46
• LOG S: -3.03
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1