2-[9-(furan-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 413790
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cocc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2cocc2)CCC1=O)C
• InChI: InChI=1S/C17H22N2O5/c1-12(16(22)23)19-11-17(4-2-14(19)20)5-7-18(8-6-17)15(21)13-3-9-24-10-13/h3,9-10,12H,2,4-8,11H2,1H3,(H,22,23)
• InChIKey: RWJGGXHEDQXQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(furan-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(furan-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[9-(3-furoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7332728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4238956
• LogD (pH = 7.4): -2.9489906
• Log P: 0.34277466
• Molar Refractivity: 85.1838 cm^3
• Polarizability: 32.51855 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.0
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3