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

• ChemBase ID: 209002
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccccc1)CSC2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CSC2)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c16-12-7-14(6-10-4-2-1-3-5-10)13(17)11-8-18-9-15(11)12/h1-5,11H,6-9H2/t11-/m0/s1
• InChIKey: NUEYRYTVWQWFAU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264912
• PubChem CID: 7004783

CALCULATED PROPERTIES

• Acid pKa: 17.817514
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43941638
• LogD (pH = 7.4): 0.43941638
• Log P: 0.43941638
• Molar Refractivity: 70.0591 cm^3
• Polarizability: 27.255527 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds