(4aS,7aR)-4-benzyl-6,6-dioxo-N-(propan-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 687025
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C17H25N3O3S/c1-13(2)18-17(21)20-9-8-19(10-14-6-4-3-5-7-14)15-11-24(22,23)12-16(15)20/h3-7,13,15-16H,8-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: BDZDJFFGJSMWFF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29534
• LogD (pH = 7.4): 0.43004245
• Log P: 0.43206096
• Molar Refractivity: 92.605 cm^3
• Polarizability: 37.186504 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.07
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3