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

• ChemBase ID: 673245
• Molecular Formular: C13H20N4O5S2
• Molecular Mass: 376.4517
• Monoisotopic Mass: 376.08751176
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O5S2/c1-3-15-5-4-10(14-15)13(18)16-6-7-17(23(2,19)20)12-9-24(21,22)8-11(12)16/h4-5,11-12H,3,6-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: GLXQUVBXORPJJB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(1-ethyl-1H-pyrazole-3-carbonyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(1-ethylpyrazole-3-carbonyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.209301
• LogD (pH = 7.4): -2.2092998
• Log P: -2.2092998
• Molar Refractivity: 97.0743 cm^3
• Polarizability: 34.747757 Å^3
• Polar Surface Area: 109.65 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: -2.53
• LOG S: -1.09
• Polar Surface Area: 109.65 Å^2
• Rotatable Bonds: 2