(8aR)-7-pentyl-hexahydro-1H-2λ6,4,7-[1λ6,3]thiazolo[3,4-a]piperazine-2,2,5,8-tetrone

• ChemBase ID: 209509
• Molecular Formular: C11H18N2O4S
• Molecular Mass: 274.33662
• Monoisotopic Mass: 274.09872807
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCCC)CS(=O)(=O)C2
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)CS(=O)(=O)C2
• InChI: InChI=1S/C11H18N2O4S/c1-2-3-4-5-12-6-10(14)13-8-18(16,17)7-9(13)11(12)15/h9H,2-8H2,1H3/t9-/m0/s1
• InChIKey: YHXHCIWAIOAPCJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aR)-7-pentyl-hexahydro-1H-2λ^6,4,7-[1λ^6,3]thiazolo[3,4-a]piperazine-2,2,5,8-tetrone
• IUPAC Traditional name: (8aR)-7-pentyl-tetrahydro-2λ^6,4,7-[1λ^6,3]thiazolo[3,4-a]piperazine-2,2,5,8-tetrone

Database IDs

• PubChem SID: 164265419
• PubChem CID: 7003163

CALCULATED PROPERTIES

• Acid pKa: 15.536325
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1657425
• LogD (pH = 7.4): -1.1657425
• Log P: -1.1657425
• Molar Refractivity: 64.466 cm^3
• Polarizability: 26.257473 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds