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

• ChemBase ID: 853959
• Molecular Formular: C13H19N3O4S2
• Molecular Mass: 345.43766
• Monoisotopic Mass: 345.0816981
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)NCc3ccccc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H19N3O4S2/c17-21(18)9-12-13(10-21)16(7-6-14-12)22(19,20)15-8-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12-,13+/m0/s1
• InChIKey: LSHZQJJGFMQZJD-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.521797
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7725098
• LogD (pH = 7.4): -1.3609853
• Log P: -1.35184
• Molar Refractivity: 81.8419 cm^3
• Polarizability: 34.366253 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -1.36
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2