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

• ChemBase ID: 583681
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Nc1cc(C)ccc1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-11-3-4-12(2)14(9-11)19-17(25)21-7-5-18(6-8-21)13(16(23)24)10-15(22)20-18/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: FPFKWEROHSUJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,5-dimethylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(2,5-dimethylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[(2,5-dimethylphenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9647574
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6322937
• LogD (pH = 7.4): -2.2678816
• Log P: 0.9110536
• Molar Refractivity: 93.1699 cm^3
• Polarizability: 34.930683 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.34
• LOG S: -3.32
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2