8-(2,5-dimethylfuran-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 398787
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1cc(oc1C)C)C(=O)O
• InChI: InChI=1S/C16H20N2O5/c1-9-7-11(10(2)23-9)14(20)18-5-3-16(4-6-18)12(15(21)22)8-13(19)17-16/h7,12H,3-6,8H2,1-2H3,(H,17,19)(H,21,22)
• InChIKey: XVXWKWFJHKJKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,5-dimethylfuran-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2,5-dimethylfuran-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2,5-dimethyl-3-furoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1350684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.010267
• LogD (pH = 7.4): -3.7065153
• Log P: -0.6299455
• Molar Refractivity: 81.439 cm^3
• Polarizability: 30.553442 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.56
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 2