(1R,5S)-7-benzyl-3-thia-7-azabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 235022
• Molecular Formular: C14H17NOS
• Molecular Mass: 247.35588
• Monoisotopic Mass: 247.10308517
• SMILES: N1(C[C@@H]2C(=O)[C@H](C1)CSC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@@H]2CSC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H17NOS/c16-14-12-7-15(8-13(14)10-17-9-12)6-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+
• InChIKey: ONSHXQWGCKFQFZ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-7-benzyl-3-thia-7-azabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-7-benzyl-3-thia-7-azabicyclo[3.3.1]nonan-9-one
• Synonyms: (1R,5S)-7-benzyl-3-thia-7-azabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD00795098
• PubChem SID: 164290932
• PubChem CID: 7311278

CALCULATED PROPERTIES

• Acid pKa: 17.258295
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8711403
• LogD (pH = 7.4): 2.2992923
• Log P: 2.4752138
• Molar Refractivity: 72.242 cm^3
• Polarizability: 28.268328 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%