4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzonitrile

• ChemBase ID: 863931
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H19N3O2/c1-19-9-2-7-17(16(19)22)8-10-20(12-17)15(21)14-5-3-13(11-18)4-6-14/h3-6H,2,7-10,12H2,1H3
• InChIKey: GPVRGVOSYGEAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzonitrile
• IUPAC Traditional name: 4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzonitrile
• Synonyms: 4-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0792431
• LogD (pH = 7.4): 1.0792434
• Log P: 1.0792434
• Molar Refractivity: 83.2643 cm^3
• Polarizability: 31.326805 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.16
• LOG S: -3.08
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 1