2-{2-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethoxy}-N-ethylbenzamide

• ChemBase ID: 789423
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3c(C(=O)NCC)cccc3)CCN[C@H]2C1
• Canonical SMILES: CCNC(=O)c1ccccc1OCC(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H23N3O5S/c1-2-18-17(22)12-5-3-4-6-15(12)25-9-16(21)20-8-7-19-13-10-26(23,24)11-14(13)20/h3-6,13-14,19H,2,7-11H2,1H3,(H,18,22)/t13-,14+/m0/s1
• InChIKey: FWCBRXRUQNPZSJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethoxy}-N-ethylbenzamide
• IUPAC Traditional name: 2-{2-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethoxy}-N-ethylbenzamide
• Synonyms: 2-{2-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethoxy}-N-ethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1162431
• LogD (pH = 7.4): -1.4139609
• Log P: -1.3909457
• Molar Refractivity: 94.6427 cm^3
• Polarizability: 37.80083 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.0
• LOG S: -2.44
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5