(4aR,7aS)-1-acetyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 580665
• Molecular Formular: C12H16N4O4S2
• Molecular Mass: 344.40984
• Monoisotopic Mass: 344.06129701
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1snnc1C
• InChI: InChI=1S/C12H16N4O4S2/c1-7-11(21-14-13-7)12(18)16-4-3-15(8(2)17)9-5-22(19,20)6-10(9)16/h9-10H,3-6H2,1-2H3/t9-,10+/m1/s1
• InChIKey: AOTXIPUGBZCDBX-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.02231
• LogD (pH = 7.4): -2.0223098
• Log P: -2.0223098
• Molar Refractivity: 78.8669 cm^3
• Polarizability: 30.820057 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.88
• LOG S: -1.42
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 1