5-{2-azaspiro[4.4]nonane-2-carbonyl}-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 499177
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC3(CC1)CCCC3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C20H27N3O3/c1-2-26-12-11-23-17-6-5-15(13-16(17)21-19(23)25)18(24)22-10-9-20(14-22)7-3-4-8-20/h5-6,13H,2-4,7-12,14H2,1H3,(H,21,25)
• InChIKey: GDPJGBKDAIVWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-azaspiro[4.4]nonane-2-carbonyl}-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{2-azaspiro[4.4]nonane-2-carbonyl}-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-(2-azaspiro[4.4]non-2-ylcarbonyl)-1-(2-ethoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7445545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.372416
• LogD (pH = 7.4): 2.3724144
• Log P: 2.3724163
• Molar Refractivity: 101.5851 cm^3
• Polarizability: 37.94088 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -4.02
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5