2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase ID: 645846
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: C1(=O)OC2(CCN(Cc3c(C#N)cccc3)CC2)CO1
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C15H16N2O3/c16-9-12-3-1-2-4-13(12)10-17-7-5-15(6-8-17)11-19-14(18)20-15/h1-4H,5-8,10-11H2
• InChIKey: UBSMJBKXOFSUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({2-oxo-1,3-dioxa-8-azaspiro[4.5]decan-8-yl}methyl)benzonitrile
• Synonyms: 2-[(2-oxo-1,3-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14084959
• LogD (pH = 7.4): 1.517004
• Log P: 1.9014587
• Molar Refractivity: 72.7423 cm^3
• Polarizability: 28.427319 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -1.23
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 2