(1R,5S)-7-benzyl-3λ6-thia-7-azabicyclo[3.3.1]nonane-3,3,9-trione

• ChemBase ID: 235023
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: S1(=O)(=O)C[C@@H]2C(=O)[C@H](C1)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C1[C@@H]2CN(C[C@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C14H17NO3S/c16-14-12-7-15(6-11-4-2-1-3-5-11)8-13(14)10-19(17,18)9-12/h1-5,12-13H,6-10H2/t12-,13+
• InChIKey: OSROZVNMOPPSPF-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-7-benzyl-3λ^6-thia-7-azabicyclo[3.3.1]nonane-3,3,9-trione
• IUPAC Traditional name: (1R,5S)-7-benzyl-3λ^6-thia-7-azabicyclo[3.3.1]nonane-3,3,9-trione
• Synonyms: (1R,5S)-7-benzyl-3$l^{6}-thia-7-azabicyclo[3.3.1]nonane-3,3,9-trione

Database IDs

• MDL Number: MFCD00795103
• PubChem SID: 164290933
• PubChem CID: 71755413

CALCULATED PROPERTIES

• Acid pKa: 16.312338
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3713552
• LogD (pH = 7.4): 0.46132052
• Log P: 0.46259698
• Molar Refractivity: 73.6189 cm^3
• Polarizability: 29.383024 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%