(1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 529225
• Molecular Formular: C16H23N5O2S2
• Molecular Mass: 381.51612
• Monoisotopic Mass: 381.129317
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc4c(nsn4)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C16H23N5O2S2/c1-19(2)25(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-15-16(7-12)18-24-17-15/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: WTXUSFPSOCCMIY-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.23812656
• LogD (pH = 7.4): 1.0660312
• Log P: 1.1887082
• Molar Refractivity: 99.3949 cm^3
• Polarizability: 40.123154 Å^3
• Polar Surface Area: 69.64 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: 0.5
• LOG S: -1.4
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2