8-(5-ethoxyfuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 543417
• Molecular Formular: C17H22N2O6
• Molecular Mass: 350.36638
• Monoisotopic Mass: 350.14778643
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1oc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N2O6/c1-3-24-14-5-4-12(25-14)15(21)19-8-6-17(7-9-19)11(16(22)23)10-13(20)18(17)2/h4-5,11H,3,6-10H2,1-2H3,(H,22,23)
• InChIKey: NXUVAZQZUHHILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-ethoxyfuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(5-ethoxyfuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(5-ethoxy-2-furoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.10097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0097828
• LogD (pH = 7.4): -3.695294
• Log P: -0.5969633
• Molar Refractivity: 86.3789 cm^3
• Polarizability: 33.258015 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -2.8
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 4