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

• ChemBase ID: 400748
• Molecular Formular: C16H18ClN3O4
• Molecular Mass: 351.78482
• Monoisotopic Mass: 351.09858375
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Nc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C16H18ClN3O4/c17-11-3-1-2-4-12(11)18-15(24)20-7-5-16(6-8-20)10(14(22)23)9-13(21)19-16/h1-4,10H,5-9H2,(H,18,24)(H,19,21)(H,22,23)
• InChIKey: WQVVXUZLDMOJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8372285
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1779941
• LogD (pH = 7.4): -2.7566438
• Log P: 0.4882555
• Molar Refractivity: 87.8923 cm^3
• Polarizability: 33.364525 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: -0.07
• LOG S: -3.02
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2