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

• ChemBase ID: 763133
• Molecular Formular: C17H25N3O3S2
• Molecular Mass: 383.5287
• Monoisotopic Mass: 383.13373368
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3ccccc3)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)CSc1ccccc1
• InChI: InChI=1S/C17H25N3O3S2/c1-18(2)25(22,23)19-10-14-8-9-15(12-19)20(11-14)17(21)13-24-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OHQIENCYNGMQFH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.797235
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5389572
• LogD (pH = 7.4): 0.5389585
• Log P: 0.5389585
• Molar Refractivity: 100.9765 cm^3
• Polarizability: 40.23891 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -2.72
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3