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

• ChemBase ID: 751712
• Molecular Formular: C13H17N3O5S2
• Molecular Mass: 359.42118
• Monoisotopic Mass: 359.06096266
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)c1cccnc1
• InChI: InChI=1S/C13H17N3O5S2/c1-22(18,19)16-6-5-15(11-8-23(20,21)9-12(11)16)13(17)10-3-2-4-14-7-10/h2-4,7,11-12H,5-6,8-9H2,1H3/t11-,12+/m0/s1
• InChIKey: UOPKAOMDQPANLO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6024
• LogD (pH = 7.4): -2.5975528
• Log P: -2.5974905
• Molar Refractivity: 81.6374 cm^3
• Polarizability: 33.384468 Å^3
• Polar Surface Area: 104.72 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: -1.98
• LOG S: -1.44
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 1