N-(4-methoxy-2-methylphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 643627
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H24N4O3/c1-12-11-13(24-2)3-4-14(12)20-16(23)21-9-5-17(6-10-21)15(22)18-7-8-19-17/h3-4,11,19H,5-10H2,1-2H3,(H,18,22)(H,20,23)
• InChIKey: KOXDQORVHIQYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.657586
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4162407
• LogD (pH = 7.4): 0.0650563
• Log P: 0.27561006
• Molar Refractivity: 91.9262 cm^3
• Polarizability: 34.81948 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.09
• LOG S: -2.86
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2