N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3,4-dimethylbenzamide

• ChemBase ID: 406827
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C(=O)(c1cocc1)N1CCC2(OC(CNC(=O)c3cc(c(cc3)C)C)CC2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)NCC1CCC2(O1)CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C23H28N2O4/c1-16-3-4-18(13-17(16)2)21(26)24-14-20-5-7-23(29-20)8-10-25(11-9-23)22(27)19-6-12-28-15-19/h3-4,6,12-13,15,20H,5,7-11,14H2,1-2H3,(H,24,26)
• InChIKey: XSEABPTVMNYSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3,4-dimethylbenzamide
• IUPAC Traditional name: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3,4-dimethylbenzamide
• Synonyms: N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.664883
• LogD (pH = 7.4): 2.6648831
• Log P: 2.6648831
• Molar Refractivity: 111.166 cm^3
• Polarizability: 41.814312 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -6.36
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4