(4aR,7aS)-1-methanesulfonyl-4-(1H-pyrrole-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 710136
• Molecular Formular: C12H17N3O5S2
• Molecular Mass: 347.41048
• Monoisotopic Mass: 347.06096266
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1[nH]ccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)c1ccc[nH]1
• InChI: InChI=1S/C12H17N3O5S2/c1-21(17,18)15-6-5-14(12(16)9-3-2-4-13-9)10-7-22(19,20)8-11(10)15/h2-4,10-11,13H,5-8H2,1H3/t10-,11+/m0/s1
• InChIKey: JSCFFZTVDDNIKL-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methanesulfonyl-4-(1H-pyrrole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methanesulfonyl-4-(1H-pyrrole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methylsulfonyl)-4-(1H-pyrrol-2-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3799329
• LogD (pH = 7.4): -2.379933
• Log P: -2.3799329
• Molar Refractivity: 78.4306 cm^3
• Polarizability: 32.01268 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.65
• LOG S: -0.78
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 1