N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-phenylacetamide

• ChemBase ID: 391708
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(c1cocc1)N1CCC2(OC(CNC(=O)Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccccc1)NCC1CCC2(O1)CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C22H26N2O4/c25-20(14-17-4-2-1-3-5-17)23-15-19-6-8-22(28-19)9-11-24(12-10-22)21(26)18-7-13-27-16-18/h1-5,7,13,16,19H,6,8-12,14-15H2,(H,23,25)
• InChIKey: JTRGXBWZCQNWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-phenylacetamide
• IUPAC Traditional name: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-phenylacetamide
• Synonyms: N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.221156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6182057
• LogD (pH = 7.4): 1.6182057
• Log P: 1.6182057
• Molar Refractivity: 105.135 cm^3
• Polarizability: 40.340576 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -5.13
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5