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

• ChemBase ID: 548977
• Molecular Formular: C15H21ClN2O3S
• Molecular Mass: 344.85684
• Monoisotopic Mass: 344.09614122
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(Cl)cccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1Cl
• InChI: InChI=1S/C15H21ClN2O3S/c16-13-4-2-1-3-12(13)9-18-6-5-17(7-8-19)14-10-22(20,21)11-15(14)18/h1-4,14-15,19H,5-11H2/t14-,15+/m1/s1
• InChIKey: LHCPDVOUNUJPHG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(2-chlorophenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(2-chlorophenyl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(2-chlorobenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06386238
• LogD (pH = 7.4): 0.44315234
• Log P: 0.45559576
• Molar Refractivity: 86.6901 cm^3
• Polarizability: 35.191853 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -1.29
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4