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

• ChemBase ID: 849659
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc3c(OCC3)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C19H22N2O5/c1-20-16(22)11-14(18(24)25)19(20)5-7-21(8-6-19)17(23)13-2-3-15-12(10-13)4-9-26-15/h2-3,10,14H,4-9,11H2,1H3,(H,24,25)
• InChIKey: SCWZFJAKZBQUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.934524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.635869
• LogD (pH = 7.4): -3.2588396
• Log P: -0.0634204
• Molar Refractivity: 93.2957 cm^3
• Polarizability: 35.482403 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.27
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2