7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 420215
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H16N4O4/c1-9-2-3-12(24-9)10-6-11(19-18-10)14(22)20-5-4-16(8-20)7-13(21)17-15(16)23/h2-3,6H,4-5,7-8H2,1H3,(H,18,19)(H,17,21,23)
• InChIKey: DSUAZJSQAUTRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.650672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34219185
• LogD (pH = 7.4): -0.3650741
• Log P: -0.34189093
• Molar Refractivity: 83.9382 cm^3
• Polarizability: 32.356155 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -3.07
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 2