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

• ChemBase ID: 709313
• Molecular Formular: C16H20ClFN2O3S
• Molecular Mass: 374.8580032
• Monoisotopic Mass: 374.08671941
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(cc(cc3)F)Cl)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H20ClFN2O3S/c1-2-19-5-6-20(15-10-24(22,23)9-14(15)19)16(21)7-11-3-4-12(18)8-13(11)17/h3-4,8,14-15H,2,5-7,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: VXSRXCYAXJPFAO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80667377
• LogD (pH = 7.4): 0.97925806
• Log P: 0.9819687
• Molar Refractivity: 89.7433 cm^3
• Polarizability: 35.85191 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -3.15
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3