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

• ChemBase ID: 458579
• Molecular Formular: C15H20N4O4S2
• Molecular Mass: 384.4737
• Monoisotopic Mass: 384.09259714
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)C)CCN([C@@H]2C1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1snnc1C)C1CCC1
• InChI: InChI=1S/C15H20N4O4S2/c1-9-13(24-17-16-9)15(21)19-6-5-18(14(20)10-3-2-4-10)11-7-25(22,23)8-12(11)19/h10-12H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: FSMFNJMGAIYTPX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclobutanecarbonyl-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-cyclobutanecarbonyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-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): -0.7979457
• LogD (pH = 7.4): -0.7979448
• Log P: -0.7979448
• Molar Refractivity: 90.8671 cm^3
• Polarizability: 35.56419 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.95
• LOG S: -2.5
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 2