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

• ChemBase ID: 207909
• Molecular Formular: C14H15ClN2O2S
• Molecular Mass: 310.7991
• Monoisotopic Mass: 310.05427641
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccc(Cl)cc1)CSC2
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)CSC2
• InChI: InChI=1S/C14H15ClN2O2S/c15-11-3-1-10(2-4-11)5-6-16-7-13(18)17-9-20-8-12(17)14(16)19/h1-4,12H,5-9H2/t12-/m0/s1
• InChIKey: ZJNHSQMLARNIRT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263819
• PubChem CID: 7002898

CALCULATED PROPERTIES

• Acid pKa: 17.857775
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3321222
• LogD (pH = 7.4): 1.3321222
• Log P: 1.3321222
• Molar Refractivity: 79.6189 cm^3
• Polarizability: 30.993343 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