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

• ChemBase ID: 514812
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(C#N)cccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1C#N)C
• InChI: InChI=1S/C20H25N3O3/c1-3-6-15(2)23-14-20(26-19(23)25)9-11-22(12-10-20)18(24)17-8-5-4-7-16(17)13-21/h4-5,7-8,15H,3,6,9-12,14H2,1-2H3
• InChIKey: TZJHKISTODVOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.493044
• LogD (pH = 7.4): 2.493044
• Log P: 2.493044
• Molar Refractivity: 98.2103 cm^3
• Polarizability: 37.55223 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.62
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4