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

• ChemBase ID: 358352
• Molecular Formular: C13H15N5O3S2
• Molecular Mass: 353.4199
• Monoisotopic Mass: 353.06163137
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3c4nsnc4ccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1cccc2c1nsn2
• InChI: InChI=1S/C13H15N5O3S2/c19-13(15-8-2-1-3-9-12(8)17-22-16-9)18-5-4-14-10-6-23(20,21)7-11(10)18/h1-3,10-11,14H,4-7H2,(H,15,19)/t10-,11+/m0/s1
• InChIKey: VRKPVWYBGKJLNP-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.406065
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0097121
• LogD (pH = 7.4): -0.31049633
• Log P: -0.28764558
• Molar Refractivity: 85.5711 cm^3
• Polarizability: 34.350983 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.48
• LOG S: -2.68
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 1