2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one

• ChemBase ID: 849866
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)CC2(C1)CCCCC2)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: O=C1CC2(CN1Cc1nc3ccccc3nc1C)CCCCC2
• InChI: InChI=1S/C19H23N3O/c1-14-17(21-16-8-4-3-7-15(16)20-14)12-22-13-19(11-18(22)23)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-13H2,1H3
• InChIKey: GDSSRPJZAWGRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one
• Synonyms: 2-[(3-methylquinoxalin-2-yl)methyl]-2-azaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5200348
• LogD (pH = 7.4): 2.5201666
• Log P: 2.5201683
• Molar Refractivity: 88.0994 cm^3
• Polarizability: 35.999584 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -3.91
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2