7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 688177
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCCn1nc(cc1C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H22N4O3/c1-11-8-12(2)20(18-11)6-3-4-14(22)19-7-5-16(10-19)9-13(21)17-15(16)23/h8H,3-7,9-10H2,1-2H3,(H,17,21,23)
• InChIKey: KXRKTFFPLRTKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75716597
• LogD (pH = 7.4): -0.75496835
• Log P: -0.7540938
• Molar Refractivity: 94.9959 cm^3
• Polarizability: 32.020218 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -1.9
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4