6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole

• ChemBase ID: 399884
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4scnc4cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H19N3O3S2/c1-24(21,22)18-7-11-2-4-13(9-18)19(8-11)16(20)12-3-5-14-15(6-12)23-10-17-14/h3,5-6,10-11,13H,2,4,7-9H2,1H3/t11-,13+/m0/s1
• InChIKey: HMRRCNAFKKXAAE-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5505298
• LogD (pH = 7.4): 0.55060214
• Log P: 0.5506031
• Molar Refractivity: 91.7442 cm^3
• Polarizability: 37.084743 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -2.23
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 1