N-(3,5-dimethylphenyl)-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoacetamide

• ChemBase ID: 693543
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(C(=O)N1CCC2(CC1)CCOCC2)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(C(=O)Nc1cc(C)cc(c1)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H26N2O3/c1-14-11-15(2)13-16(12-14)20-17(22)18(23)21-7-3-19(4-8-21)5-9-24-10-6-19/h11-13H,3-10H2,1-2H3,(H,20,22)
• InChIKey: IVLDDQOUWQIGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoacetamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoacetamide
• Synonyms: N-(3,5-dimethylphenyl)-2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.27118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.452718
• LogD (pH = 7.4): 2.4526632
• Log P: 2.4527187
• Molar Refractivity: 95.1289 cm^3
• Polarizability: 35.759327 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.05
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2