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

• ChemBase ID: 211843
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1cc3c(OCO3)cc1)CSC2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)OCO3)CC(=O)N2[C@H]1CSC2
• InChI: InChI=1S/C14H14N2O4S/c17-13-5-15(14(18)10-6-21-7-16(10)13)4-9-1-2-11-12(3-9)20-8-19-11/h1-3,10H,4-8H2/t10-/m0/s1
• InChIKey: NIDOXRGELXEOLA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267753
• PubChem CID: 11876622

CALCULATED PROPERTIES

• Acid pKa: 17.817501
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.06264984
• LogD (pH = 7.4): 0.06264984
• Log P: 0.06264984
• Molar Refractivity: 75.826 cm^3
• Polarizability: 29.789312 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds