5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-sulfonyl]-2,1,3-benzothiadiazole

• ChemBase ID: 747893
• Molecular Formular: C13H16N4O2S2
• Molecular Mass: 324.42174
• Monoisotopic Mass: 324.07146777
• SMILES: S(=O)(=O)(N1[C@H]2CC[C@@H]1CCNC2)c1cc2c(nsn2)cc1
• Canonical SMILES: O=S(=O)(N1[C@H]2CCNC[C@@H]1CC2)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H16N4O2S2/c18-21(19,11-3-4-12-13(7-11)16-20-15-12)17-9-1-2-10(17)8-14-6-5-9/h3-4,7,9-10,14H,1-2,5-6,8H2/t9-,10+/m1/s1
• InChIKey: GKBVBXMXCGCNRV-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-sulfonyl]-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-sulfonyl]-2,1,3-benzothiadiazole
• Synonyms: 5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylsulfonyl]-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3620596
• LogD (pH = 7.4): 0.367874
• Log P: 1.2196207
• Molar Refractivity: 80.9939 cm^3
• Polarizability: 33.060795 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: 1.81
• LOG S: -2.11
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1