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

• ChemBase ID: 737513
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(c(cc3)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-13-5-7-16(9-14(13)2)18(22)21-11-15-6-8-17(21)12-20(10-15)25(23,24)19(3)4/h5,7,9,15,17H,6,8,10-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: SPBANDRHGKRCKN-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.428516
• LogD (pH = 7.4): 1.4285176
• Log P: 1.4285176
• Molar Refractivity: 99.324 cm^3
• Polarizability: 38.660873 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.29
• LOG S: -3.42
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1