8-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 494814
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCOc1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H28N2O4/c1-14-4-5-16(12-15(14)2)26-11-10-22-8-6-20(7-9-22)17(19(24)25)13-18(23)21(20)3/h4-5,12,17H,6-11,13H2,1-3H3,(H,24,25)
• InChIKey: YVLSUEFCHWNITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8279402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.089127
• LogD (pH = 7.4): -1.105793
• Log P: -1.0846429
• Molar Refractivity: 99.2158 cm^3
• Polarizability: 38.43677 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