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

• ChemBase ID: 735172
• Molecular Formular: C16H22ClFN2O3S
• Molecular Mass: 376.8738832
• Monoisotopic Mass: 376.10236947
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc(cc1)F)Cl)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H22ClFN2O3S/c1-23-7-6-19-4-5-20(16-11-24(21,22)10-15(16)19)9-12-2-3-13(18)8-14(12)17/h2-3,8,15-16H,4-7,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: WSPXZHXNBZNPOK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -1.2

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7255732
• LogD (pH = 7.4): 1.2291263
• Log P: 1.2414242
• Molar Refractivity: 91.6577 cm^3
• Polarizability: 36.828094 Å^3
• Polar Surface Area: 49.85 Å^2