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

• ChemBase ID: 213034
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccc(cc1)OC)CSC2
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)CSC2
• InChI: InChI=1S/C15H18N2O3S/c1-20-12-4-2-11(3-5-12)6-7-16-8-14(18)17-10-21-9-13(17)15(16)19/h2-5,13H,6-10H2,1H3/t13-/m0/s1
• InChIKey: UCGJVPPMSLGWPL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268944
• PubChem CID: 11876809

CALCULATED PROPERTIES

• Acid pKa: 17.857775
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5704063
• LogD (pH = 7.4): 0.5704063
• Log P: 0.5704063
• Molar Refractivity: 81.2773 cm^3
• Polarizability: 31.628345 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds