8-[2-(2,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 357517
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCOc1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C20H28N2O4/c1-14-4-5-17(15(2)12-14)26-11-10-22-8-6-20(7-9-22)16(19(24)25)13-18(23)21(20)3/h4-5,12,16H,6-11,13H2,1-3H3,(H,24,25)
• InChIKey: PYWMFSROBPBZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[2-(2,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[2-(2,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8375785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0889728
• LogD (pH = 7.4): -1.1064662
• Log P: -1.0844032
• Molar Refractivity: 99.2158 cm^3
• Polarizability: 38.437668 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -4.07
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5