2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}benzonitrile

• ChemBase ID: 548251
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: N1(Cc2c(C#N)cccc2)CC2(CCC1)CCOCC2
• Canonical SMILES: N#Cc1ccccc1CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C17H22N2O/c18-12-15-4-1-2-5-16(15)13-19-9-3-6-17(14-19)7-10-20-11-8-17/h1-2,4-5H,3,6-11,13-14H2
• InChIKey: ISNKQSSKIUYYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}benzonitrile
• IUPAC Traditional name: 2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}benzonitrile
• Synonyms: 2-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -2.23
• Polar Surface Area: 36.26 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.120700896
• LogD (pH = 7.4): 1.6532161
• Log P: 2.5415623
• Molar Refractivity: 80.8833 cm^3
• Polarizability: 31.341162 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2