2-(acetamidomethyl)-N-(2-methoxy-5-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 676606
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C)C
• InChI: InChI=1S/C20H29N3O4/c1-14-4-5-18(26-3)17(12-14)22-19(25)23-10-8-20(9-11-23)7-6-16(27-20)13-21-15(2)24/h4-5,12,16H,6-11,13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: KQTLGULCXPRIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetamidomethyl)-N-(2-methoxy-5-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-(acetamidomethyl)-N-(2-methoxy-5-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-[(acetylamino)methyl]-N-(2-methoxy-5-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.887821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0528948
• LogD (pH = 7.4): 1.0528816
• Log P: 1.0528951
• Molar Refractivity: 103.8654 cm^3
• Polarizability: 39.51452 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.37
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4