2-(2-hydroxyphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase ID: 684811
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)Cc1c(O)cccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cc1ccccc1O
• InChI: InChI=1S/C17H23NO3/c19-15-4-2-1-3-14(15)13-16(20)18-9-5-17(6-10-18)7-11-21-12-8-17/h1-4,19H,5-13H2
• InChIKey: DWGBBTLRVNVLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-hydroxyphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• Synonyms: 2-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5626837
• LogD (pH = 7.4): 1.5571795
• Log P: 1.5627543
• Molar Refractivity: 81.6771 cm^3
• Polarizability: 31.631426 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -1.83
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2