8-(2,5-dimethylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 627268
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(ccc(c1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H24N2O4/c1-12-4-5-13(2)14(10-12)17(23)21-8-6-19(7-9-21)15(18(24)25)11-16(22)20(19)3/h4-5,10,15H,6-9,11H2,1-3H3,(H,24,25)
• InChIKey: DSEXGBMKZMZNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9631295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46371773
• LogD (pH = 7.4): -2.098636
• Log P: 1.0812051
• Molar Refractivity: 93.6053 cm^3
• Polarizability: 35.411366 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.5
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2