2-methyl-8-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 451702
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)S(=O)(=O)c1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N4O4S/c1-19-11-16(10-14(19)21)5-8-20(9-6-16)25(22,23)15-3-2-13(24-15)12-4-7-17-18-12/h2-4,7H,5-6,8-11H2,1H3,(H,17,18)
• InChIKey: GBCWTYMMZCLUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-methyl-8-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-methyl-8-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51249444
• LogD (pH = 7.4): -0.5132752
• Log P: -0.5124485
• Molar Refractivity: 90.9157 cm^3
• Polarizability: 36.625206 Å^3
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.25
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 2