7-[(3-oxo-3,4-dihydroquinoxalin-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 597179
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(nc2c([nH]c1=O)cccc2)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H18N4O3/c21-14-13(18-11-4-1-2-5-12(11)19-14)8-20-7-3-6-16(10-20)9-17-15(22)23-16/h1-2,4-5H,3,6-10H2,(H,17,22)(H,19,21)
• InChIKey: YVLGYARLBPHCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-oxo-3,4-dihydroquinoxalin-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(3-oxo-4H-quinoxalin-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-2(1H)-quinoxalinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68954146
• LogD (pH = 7.4): 0.7798483
• Log P: 0.979416
• Molar Refractivity: 86.5326 cm^3
• Polarizability: 31.929436 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -2.58
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2