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

• ChemBase ID: 736509
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(C#N)ccc1)CC2)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C17H21N3O/c1-19-13-17(10-16(19)21)5-7-20(8-6-17)12-15-4-2-3-14(9-15)11-18/h2-4,9H,5-8,10,12-13H2,1H3
• InChIKey: WFPKJJRVTUSKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5662993
• LogD (pH = 7.4): 0.20041955
• Log P: 1.2107135
• Molar Refractivity: 82.8834 cm^3
• Polarizability: 31.847841 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.16
• LOG S: -2.52
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2