7-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 699474
• Molecular Formular: C13H18N4O4S
• Molecular Mass: 326.37142
• Monoisotopic Mass: 326.10487608
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1CCC2(C1)CC(=O)NC2=O)C
• InChI: InChI=1S/C13H18N4O4S/c1-3-17-11(6-9(2)15-17)22(20,21)16-5-4-13(8-16)7-10(18)14-12(13)19/h6H,3-5,7-8H2,1-2H3,(H,14,18,19)
• InChIKey: SZKQSLNOGHSGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0982699
• LogD (pH = 7.4): -1.0990767
• Log P: -1.09824
• Molar Refractivity: 88.6448 cm^3
• Polarizability: 30.678358 Å^3
• Polar Surface Area: 101.37 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: -0.39
• LOG S: -2.7
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 2