7-(2,1,3-benzothiadiazole-4-sulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 624093
• Molecular Formular: C13H12N4O4S2
• Molecular Mass: 352.38878
• Monoisotopic Mass: 352.02999688
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C13H12N4O4S2/c18-10-6-13(12(19)14-10)4-5-17(7-13)23(20,21)9-3-1-2-8-11(9)16-22-15-8/h1-3H,4-7H2,(H,14,18,19)
• InChIKey: HHOBXJLTHVWWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,1,3-benzothiadiazole-4-sulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2,1,3-benzothiadiazole-4-sulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109927
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.040049262
• LogD (pH = 7.4): 0.039223347
• Log P: 0.040059812
• Molar Refractivity: 81.6304 cm^3
• Polarizability: 32.94945 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -2.63
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 1