8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 454957
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)cc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccc(cc1)n1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C21H24N4O4/c1-13-11-14(2)25(23-13)16-5-3-15(4-6-16)19(27)24-9-7-21(8-10-24)17(20(28)29)12-18(26)22-21/h3-6,11,17H,7-10,12H2,1-2H3,(H,22,26)(H,28,29)
• InChIKey: ZIBMFHVNPBFMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.970911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3418043
• LogD (pH = 7.4): -2.9564736
• Log P: -0.0964645
• Molar Refractivity: 106.7291 cm^3
• Polarizability: 40.64105 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.23
• LOG S: -3.2
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3