(1R,5R)-N,N-dimethyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 773824
• Molecular Formular: C17H25N3O3S2
• Molecular Mass: 383.5287
• Monoisotopic Mass: 383.13373368
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ccc(SC)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3S2/c1-18(2)25(22,23)19-10-13-4-7-15(12-19)20(11-13)17(21)14-5-8-16(24-3)9-6-14/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: CMRBJJKIKBSKPO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[4-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0298904
• LogD (pH = 7.4): 1.029892
• Log P: 1.029892
• Molar Refractivity: 102.0005 cm^3
• Polarizability: 40.023273 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.22
• LOG S: -3.49
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2