2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}benzonitrile

• ChemBase ID: 572875
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CC)CCC1)c1c(C#N)cccc1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccccc2C#N)CCC1=O
• InChI: InChI=1S/C19H23N3O2/c1-2-21-13-19(10-8-17(21)23)9-5-11-22(14-19)18(24)16-7-4-3-6-15(16)12-20/h3-4,6-7H,2,5,8-11,13-14H2,1H3
• InChIKey: UAIDRXINIHZFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}benzonitrile
• IUPAC Traditional name: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}benzonitrile
• Synonyms: 2-[(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.4081 cm^3
• Polarizability: 35.0054 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5245929
• LogD (pH = 7.4): 1.5245932
• Log P: 1.5245932

供应商提供(Chembridge)

• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 0.5
• LOG S: -2.27