1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 691229
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c23-17-13-20-15-5-1-2-6-16(15)22(17)14-18(24)21-10-3-7-19(9-11-21)8-4-12-25-19/h1-2,5-6,13H,3-4,7-12,14H2
• InChIKey: JMDMRSAACRPZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)quinoxalin-2-one
• Synonyms: 1-[2-(1-oxa-8-azaspiro[4.6]undec-8-yl)-2-oxoethyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2670765
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.052137
• LogD (pH = 7.4): 1.0521467
• Log P: 1.0521468
• Molar Refractivity: 95.8317 cm^3
• Polarizability: 35.90387 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -2.82
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 2