8-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 389292
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1cc(oc1C(=O)N1CCC2(CC1)CCCO2)COc1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-16-14-18(15-24-17-6-3-2-4-7-17)26-19(16)20(23)22-11-9-21(10-12-22)8-5-13-25-21/h2-4,6-7,14H,5,8-13,15H2,1H3
• InChIKey: KMDTUBRKVNUHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• Synonyms: 8-[3-methyl-5-(phenoxymethyl)-2-furoyl]-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6224616
• LogD (pH = 7.4): 2.6224616
• Log P: 2.6224616
• Molar Refractivity: 99.2213 cm^3
• Polarizability: 37.881603 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.41
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4