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

• ChemBase ID: 477025
• Molecular Formular: C17H22N2O2S2
• Molecular Mass: 350.49878
• Monoisotopic Mass: 350.11226995
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc2c(c1)cccc2)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C17H22N2O2S2/c1-2-18-7-8-19(16-12-23(20,21)11-15(16)18)10-14-9-13-5-3-4-6-17(13)22-14/h3-6,9,15-16H,2,7-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: QZKQDWLCXPKZMC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8340915
• LogD (pH = 7.4): 1.851261
• Log P: 1.9069253
• Molar Refractivity: 93.4658 cm^3
• Polarizability: 38.831978 Å^3
• Polar Surface Area: 40.62 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: 3.04
• LOG S: -3.34
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3