N-(3-acetamido-4-methoxyphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 354840
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C19H27N3O4/c1-14(23)20-16-12-15(4-5-17(16)25-2)21-18(24)22-9-3-6-19(13-22)7-10-26-11-8-19/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: AYWPBLRRYYCIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-methoxyphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-methoxyphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-[3-(acetylamino)-4-methoxyphenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.741493 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.410989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1756253
• LogD (pH = 7.4): 1.1756214
• Log P: 1.1756253
• Molar Refractivity: 101.2783 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.75