7-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 595141
• Molecular Formular: C14H14N4O5S
• Molecular Mass: 350.34976
• Monoisotopic Mass: 350.06849057
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)S(=O)(=O)c1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C14H14N4O5S/c19-11-7-14(13(20)16-11)4-6-18(8-14)24(21,22)12-2-1-10(23-12)9-3-5-15-17-9/h1-3,5H,4,6-8H2,(H,15,17)(H,16,19,20)
• InChIKey: LLRKJNJDYYPJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.808648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0826775
• LogD (pH = 7.4): -1.0842844
• Log P: -1.0826211
• Molar Refractivity: 81.4933 cm^3
• Polarizability: 33.097897 Å^3
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.18
• LOG S: -2.48
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 2