8-[4-(furan-2-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 331234
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1ccc(c3occc3)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccc(cc1)c1ccco1)C(=O)O
• InChI: InChI=1S/C20H20N2O5/c23-17-12-15(19(25)26)20(21-17)7-9-22(10-8-20)18(24)14-5-3-13(4-6-14)16-2-1-11-27-16/h1-6,11,15H,7-10,12H2,(H,21,23)(H,25,26)
• InChIKey: BIJKYPWYKXZUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(furan-2-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[4-(furan-2-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[4-(2-furyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8301747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1349072
• LogD (pH = 7.4): -2.7101104
• Log P: 0.5381583
• Molar Refractivity: 96.1533 cm^3
• Polarizability: 37.84166 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -3.12
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 3