2-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 772139
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)NCc1occc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C15H23N3O4S/c1-2-17-5-6-18(14-11-23(20,21)10-13(14)17)9-15(19)16-8-12-4-3-7-22-12/h3-4,7,13-14H,2,5-6,8-11H2,1H3,(H,16,19)/t13-,14+/m1/s1
• InChIKey: OHVVPTDERZGJLW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(4aS,7aR)-4-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6106586
• LogD (pH = 7.4): -1.1569086
• Log P: -1.1465756
• Molar Refractivity: 85.536 cm^3
• Polarizability: 34.490467 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.1
• LOG S: -2.91
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5