9-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 855821
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N1(Cc2c(OCC#C)cccc2)CCC2(CC1)CCOCC2
• Canonical SMILES: C#CCOc1ccccc1CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H25NO2/c1-2-13-22-18-6-4-3-5-17(18)16-20-11-7-19(8-12-20)9-14-21-15-10-19/h1,3-6H,7-16H2
• InChIKey: YLZCZQMTSVKPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-[2-(prop-2-yn-1-yloxy)benzyl]-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4784878
• LogD (pH = 7.4): 1.2016506
• Log P: 2.5999703
• Molar Refractivity: 89.3591 cm^3
• Polarizability: 34.612293 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -2.33
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5