(4aS,7aR)-1-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 697833
• Molecular Formular: C16H21ClN2O3S2
• Molecular Mass: 388.93254
• Monoisotopic Mass: 388.06821222
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSCc3c(Cl)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O3S2/c1-18-6-7-19(15-11-24(21,22)10-14(15)18)16(20)9-23-8-12-4-2-3-5-13(12)17/h2-5,14-15H,6-11H2,1H3/t14-,15+/m1/s1
• InChIKey: AVTXQTMTGGROJV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-{[(2-chlorobenzyl)thio]acetyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.821425
• LogD (pH = 7.4): 0.8815656
• Log P: 0.8823888
• Molar Refractivity: 97.1984 cm^3
• Polarizability: 39.17648 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.79
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4