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

• ChemBase ID: 209057
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(cc1)C)CSC2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CSC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H16N2O2S/c1-10-2-4-11(5-3-10)6-15-7-13(17)16-9-19-8-12(16)14(15)18/h2-5,12H,6-9H2,1H3/t12-/m0/s1
• InChIKey: JMGYKYNFVUYHQO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264967
• PubChem CID: 7003101

CALCULATED PROPERTIES

• Acid pKa: 17.817514
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95283777
• LogD (pH = 7.4): 0.95283777
• Log P: 0.95283777
• Molar Refractivity: 75.1003 cm^3
• Polarizability: 29.01674 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