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

• ChemBase ID: 512001
• Molecular Formular: C18H23N3O3S2
• Molecular Mass: 393.52352
• Monoisotopic Mass: 393.11808361
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3sc4c(c3)cccc4)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)c1cc2c(s1)cccc2
• InChI: InChI=1S/C18H23N3O3S2/c1-19(2)26(23,24)20-10-13-7-8-15(12-20)21(11-13)18(22)17-9-14-5-3-4-6-16(14)25-17/h3-6,9,13,15H,7-8,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QAAPAQRTWKYZOJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1-benzothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-(1-benzothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(1-benzothien-2-ylcarbonyl)-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): 1.4101377
• LogD (pH = 7.4): 1.4101391
• Log P: 1.4101391
• Molar Refractivity: 102.3658 cm^3
• Polarizability: 41.310944 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: 1.46
• LOG S: -3.32
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1