2-[3-(2-ethoxyethoxy)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 742316
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1(C(=O)c2cc(OCCOCC)ccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C20H28N2O5/c1-2-26-10-11-27-16-5-3-4-15(12-16)18(23)22-14-20(6-8-21-9-7-20)13-17(22)19(24)25/h3-5,12,17,21H,2,6-11,13-14H2,1H3,(H,24,25)
• InChIKey: ISARWHHOERFGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-ethoxyethoxy)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(2-ethoxyethoxy)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-[3-(2-ethoxyethoxy)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3025677
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3515912
• LogD (pH = 7.4): -1.3502648
• Log P: -1.3497446
• Molar Refractivity: 100.6559 cm^3
• Polarizability: 39.090065 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.66
• LOG S: -2.51
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7