2-[5-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzonitrile

• ChemBase ID: 705413
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(oc(cc1)CN1CCC2(CC(=O)NC2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C20H21N3O2/c21-12-15-3-1-2-4-17(15)18-6-5-16(25-18)13-23-9-7-20(8-10-23)11-19(24)22-14-20/h1-6H,7-11,13-14H2,(H,22,24)
• InChIKey: QMYCZSGQDFTYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzonitrile
• Synonyms: 2-{5-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-2-furyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4450235
• LogD (pH = 7.4): 0.24477239
• Log P: 1.6145105
• Molar Refractivity: 95.3913 cm^3
• Polarizability: 37.833454 Å^3
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.23
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 3