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

• ChemBase ID: 210618
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1cc(c(cc1)OC)OC)CSC2
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@H](C2=O)CSC3)ccc1OC
• InChI: InChI=1S/C16H20N2O4S/c1-21-13-4-3-11(7-14(13)22-2)5-6-17-8-15(19)18-10-23-9-12(18)16(17)20/h3-4,7,12H,5-6,8-10H2,1-2H3/t12-/m0/s1
• InChIKey: OKOCADMEUZRBJA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266528
• PubChem CID: 7003542

CALCULATED PROPERTIES

• Acid pKa: 17.857775
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41273504
• LogD (pH = 7.4): 0.41273504
• Log P: 0.41273504
• Molar Refractivity: 87.7405 cm^3
• Polarizability: 34.16933 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds