4-(4-methoxyphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase ID: 702908
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)CCC2(CC1)CCOCC2
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H29NO3/c1-23-18-7-5-17(6-8-18)3-2-4-19(22)21-13-9-20(10-14-21)11-15-24-16-12-20/h5-8H,2-4,9-16H2,1H3
• InChIKey: ZPZWZGASRZUYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• Synonyms: 9-[4-(4-methoxyphenyl)butanoyl]-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5977855
• LogD (pH = 7.4): 2.5977857
• Log P: 2.5977857
• Molar Refractivity: 95.3614 cm^3
• Polarizability: 37.226498 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.05