(4aS,7aR)-4-benzoyl-N-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 785189
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ccccc3)CCN([C@H]2C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H21N3O4S/c1-2-17-16(21)19-9-8-18(13-10-24(22,23)11-14(13)19)15(20)12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: GGRTVSXARQUGKL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-benzoyl-N-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-4-benzoyl-N-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-4-benzoyl-N-ethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62791866
• LogD (pH = 7.4): -0.6279184
• Log P: -0.6279184
• Molar Refractivity: 88.5153 cm^3
• Polarizability: 34.879093 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.81
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2