N-(3-butanamidophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 616281
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C19H27N3O4/c1-2-4-17(24)20-14-5-3-6-15(11-14)21-18(25)22-9-7-19(8-10-22)12-16(23)13-26-19/h3,5-6,11,16,23H,2,4,7-10,12-13H2,1H3,(H,20,24)(H,21,25)
• InChIKey: LFXGESSWHFLIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butanamidophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: N-(3-butanamidophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: N-[3-(butyrylamino)phenyl]-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.049322
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8506323
• LogD (pH = 7.4): 0.8506314
• Log P: 0.8506323
• Molar Refractivity: 100.706 cm^3
• Polarizability: 37.686317 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.85
• LOG S: -2.56
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4