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

• ChemBase ID: 209814
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccccc1)CSC2
• Canonical SMILES: O=C1N(CCc2ccccc2)CC(=O)N2[C@H]1CSC2
• InChI: InChI=1S/C14H16N2O2S/c17-13-8-15(7-6-11-4-2-1-3-5-11)14(18)12-9-19-10-16(12)13/h1-5,12H,6-10H2/t12-/m0/s1
• InChIKey: SPEYDJQGWWQVBV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265724
• PubChem CID: 7003284

CALCULATED PROPERTIES

• Acid pKa: 17.857775
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7280776
• LogD (pH = 7.4): 0.7280776
• Log P: 0.7280776
• Molar Refractivity: 74.8141 cm^3
• Polarizability: 29.094753 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds