2-(2,1,3-benzothiadiazole-4-sulfonyl)-2,8-diazaspiro[4.5]decane

• ChemBase ID: 572841
• Molecular Formular: C14H18N4O2S2
• Molecular Mass: 338.44832
• Monoisotopic Mass: 338.08711784
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CC2(CC1)CCNCC2
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C14H18N4O2S2/c19-22(20,12-3-1-2-11-13(12)17-21-16-11)18-9-6-14(10-18)4-7-15-8-5-14/h1-3,15H,4-10H2
• InChIKey: NQZZTSVSTLDYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzothiadiazole-4-sulfonyl)-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(2,1,3-benzothiadiazole-4-sulfonyl)-2,8-diazaspiro[4.5]decane
• Synonyms: 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0409136
• LogD (pH = 7.4): -1.3534715
• Log P: 1.1790847
• Molar Refractivity: 86.1326 cm^3
• Polarizability: 34.906643 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.04
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1