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

• ChemBase ID: 672566
• Molecular Formular: C15H18Cl2N2O3S
• Molecular Mass: 377.28602
• Monoisotopic Mass: 376.04151881
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(Cl)cccc3Cl)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H18Cl2N2O3S/c1-18-5-6-19(14-9-23(21,22)8-13(14)18)15(20)7-10-11(16)3-2-4-12(10)17/h2-4,13-14H,5-9H2,1H3/t13-,14+/m1/s1
• InChIKey: XZDIJDNAPGGAFT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.56
• Polar Surface Area: 57.69 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98385686
• LogD (pH = 7.4): 1.0850481
• Log P: 1.0865035
• Molar Refractivity: 89.5831 cm^3
• Polarizability: 36.204906 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2