4-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 702210
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC2(CCC1)CCOCC2
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H23N3O4/c22-15(20-8-2-4-18(13-20)5-9-24-10-6-18)11-21-16(23)12-25-14-3-1-7-19-17(14)21/h1,3,7H,2,4-6,8-13H2
• InChIKey: SXDLPMKJEVTEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[2-(9-oxa-2-azaspiro[5.5]undec-2-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.218744
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.115579665
• LogD (pH = 7.4): -0.115321875
• Log P: -0.11531858
• Molar Refractivity: 90.3588 cm^3
• Polarizability: 35.022358 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.31
• LOG S: -3.29
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 2