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

• ChemBase ID: 690614
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccc(C(=O)C)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-3-19-8-9-20(16-11-25(23,24)10-15(16)19)17(22)18-14-6-4-13(5-7-14)12(2)21/h4-7,15-16H,3,8-11H2,1-2H3,(H,18,22)/t15-,16+/m1/s1
• InChIKey: DFCJRBZSTHPROG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29320243
• LogD (pH = 7.4): -0.13619144
• Log P: -0.13377123
• Molar Refractivity: 95.5348 cm^3
• Polarizability: 37.261032 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.35
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3