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

• ChemBase ID: 744518
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1c(cc(cc1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12-4-5-15(13(2)10-12)20-18(26)22-8-6-19(7-9-22)14(17(24)25)11-16(23)21(19)3/h4-5,10,14H,6-9,11H2,1-3H3,(H,20,26)(H,24,25)
• InChIKey: ALJRHYBEXSPPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,4-dimethylphenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(2,4-dimethylphenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[(2,4-dimethylphenyl)amino]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0340753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34206846
• LogD (pH = 7.4): -2.0044723
• Log P: 1.1347296
• Molar Refractivity: 98.0666 cm^3
• Polarizability: 36.762253 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.02
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2