2-(acetamidomethyl)-N-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 669191
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1ccc(F)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c1-13(23)20-12-16-6-7-18(25-16)8-10-22(11-9-18)17(24)21-15-4-2-14(19)3-5-15/h2-5,16H,6-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: SNCZINXRFOREHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetamidomethyl)-N-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-(acetamidomethyl)-N-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-[(acetylamino)methyl]-N-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.710782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8398468
• LogD (pH = 7.4): 0.8398467
• Log P: 0.83984685
• Molar Refractivity: 92.5774 cm^3
• Polarizability: 34.933678 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.31
• LOG S: -3.32
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3