(4aR,7aS)-1-ethyl-4-{2-[3-(methylsulfanyl)phenyl]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 673622
• Molecular Formular: C17H24N2O3S2
• Molecular Mass: 368.51406
• Monoisotopic Mass: 368.12283464
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(SC)ccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccc(c1)SC
• InChI: InChI=1S/C17H24N2O3S2/c1-3-18-7-8-19(16-12-24(21,22)11-15(16)18)17(20)10-13-5-4-6-14(9-13)23-2/h4-6,9,15-16H,3,7-8,10-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UPOKGIJDAXXMKG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-{2-[3-(methylsulfanyl)phenyl]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-{2-[3-(methylsulfanyl)phenyl]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-{[3-(methylthio)phenyl]acetyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6804747
• LogD (pH = 7.4): 0.8605836
• Log P: 0.86343926
• Molar Refractivity: 97.481 cm^3
• Polarizability: 39.087486 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: 1.7
• LOG S: -3.34
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4