8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 528021
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc3c(OC(C3)(C)C)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc2c(c1)CC(O2)(C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-19(2)11-14-9-13(3-4-16(14)26-19)12-22-7-5-20(6-8-22)15(18(24)25)10-17(23)21-20/h3-4,9,15H,5-8,10-12H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: QMBJNFWWMOURHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8078625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6771557
• LogD (pH = 7.4): -1.7063065
• Log P: -1.673264
• Molar Refractivity: 97.1269 cm^3
• Polarizability: 37.784637 Å^3
• Polar Surface Area: 78.87 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: 1.22
• LOG S: -2.85
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3