5-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 516684
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(C#N)cc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(nc1)C#N)C
• InChI: InChI=1S/C19H24N4O3/c1-3-4-14(2)23-13-19(26-18(23)25)7-9-22(10-8-19)17(24)15-5-6-16(11-20)21-12-15/h5-6,12,14H,3-4,7-10,13H2,1-2H3
• InChIKey: DXDINDSVHHSJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[2-oxo-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[3-(1-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]carbonyl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6612213
• LogD (pH = 7.4): 1.6612217
• Log P: 1.6612217
• Molar Refractivity: 95.6814 cm^3
• Polarizability: 36.68567 Å^3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -3.3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 4