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

• ChemBase ID: 202964
• Molecular Formular: C22H24N2O3S
• Molecular Mass: 396.50256
• Monoisotopic Mass: 396.15076364
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1c(OC)cccc1)CSC2CCc1ccccc1
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@H](C1=O)CSC2CCc1ccccc1
• InChI: InChI=1S/C22H24N2O3S/c1-27-19-10-6-5-9-17(19)13-23-14-20(25)24-18(22(23)26)15-28-21(24)12-11-16-7-3-2-4-8-16/h2-10,18,21H,11-15H2,1H3/t18-,21?/m0/s1
• InChIKey: KKXBKRJLAZNDPM-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258874
• PubChem CID: 16400458

CALCULATED PROPERTIES

• Acid pKa: 17.796467
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8032286
• LogD (pH = 7.4): 2.8032286
• Log P: 2.8032286
• Molar Refractivity: 110.436 cm^3
• Polarizability: 43.038486 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds