6-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile

• ChemBase ID: 564461
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C#N)ccc1)CCC2)Cc1ccccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-14-19-8-4-9-20(24-19)25-13-5-11-22(16-25)12-10-21(27)26(17-22)15-18-6-2-1-3-7-18/h1-4,6-9H,5,10-13,15-17H2
• InChIKey: JNVCSDNVGOMYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• Synonyms: 6-(8-benzyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4646409
• LogD (pH = 7.4): 3.4649413
• Log P: 3.4649453
• Molar Refractivity: 105.6135 cm^3
• Polarizability: 40.16581 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -4.37
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3