(4aR,7aS)-1-methanesulfonyl-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 700849
• Molecular Formular: C14H19N3O5S2
• Molecular Mass: 373.44776
• Monoisotopic Mass: 373.07661272
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)Cc1cccnc1
• InChI: InChI=1S/C14H19N3O5S2/c1-23(19,20)17-6-5-16(12-9-24(21,22)10-13(12)17)14(18)7-11-3-2-4-15-8-11/h2-4,8,12-13H,5-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: ZSYGFFLSNZRJLM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methanesulfonyl-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methanesulfonyl-4-[2-(pyridin-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methylsulfonyl)-4-(3-pyridinylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.698359
• LogD (pH = 7.4): -2.618472
• Log P: -2.617325
• Molar Refractivity: 85.6888 cm^3
• Polarizability: 35.404377 Å^3
• Polar Surface Area: 104.72 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: -1.3
• LOG S: -0.82
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 2