(8aR)-7-[(2-chlorophenyl)methyl]-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

• ChemBase ID: 208470
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1c(Cl)cccc1)CSC2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CSC2)Cc1ccccc1Cl
• InChI: InChI=1S/C13H13ClN2O2S/c14-10-4-2-1-3-9(10)5-15-6-12(17)16-8-19-7-11(16)13(15)18/h1-4,11H,5-8H2/t11-/m0/s1
• InChIKey: AUAKMQOFUSRRIR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aR)-7-[(2-chlorophenyl)methyl]-hexahydro-1H-[1,3]thiazolo[3,4-a]piperazine-5,8-dione
• IUPAC Traditional name: (8aR)-7-[(2-chlorophenyl)methyl]-tetrahydro-[1,3]thiazolo[3,4-a]piperazine-5,8-dione

Database IDs

• PubChem SID: 164264380
• PubChem CID: 7003002

CALCULATED PROPERTIES

• Acid pKa: 17.817036
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0434611
• LogD (pH = 7.4): 1.0434611
• Log P: 1.0434611
• Molar Refractivity: 74.8639 cm^3
• Polarizability: 29.164444 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds