5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 455207
• Molecular Formular: C15H20N4O2S2
• Molecular Mass: 352.4749
• Monoisotopic Mass: 352.1027679
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc4c(nsn4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H20N4O2S2/c1-23(20,21)19-9-12-2-4-13(10-19)18(8-12)7-11-3-5-14-15(6-11)17-22-16-14/h3,5-6,12-13H,2,4,7-10H2,1H3/t12-,13-/m1/s1
• InChIKey: NBYNWLCXQVGODP-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29796997
• LogD (pH = 7.4): 1.0559809
• Log P: 1.1974105
• Molar Refractivity: 90.8268 cm^3
• Polarizability: 36.757122 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -2.27
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2