8-(6-ethyl-2-methylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 590610
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C21H26N2O2/c1-3-16-5-6-19-17(14-16)18(13-15(2)22-19)20(24)23-10-8-21(9-11-23)7-4-12-25-21/h5-6,13-14H,3-4,7-12H2,1-2H3
• InChIKey: XOOPRDXHMYOBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-ethyl-2-methylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-(6-ethyl-2-methylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• Synonyms: 6-ethyl-2-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.804012
• LogD (pH = 7.4): 2.808942
• Log P: 2.8090055
• Molar Refractivity: 98.9909 cm^3
• Polarizability: 39.125477 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -3.89
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2