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

• ChemBase ID: 765744
• Molecular Formular: C13H17N3O5S2
• Molecular Mass: 359.42118
• Monoisotopic Mass: 359.06096266
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(C(=O)C)CC1)CS(=O)(=O)C2)c1cnccc1
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C13H17N3O5S2/c1-10(17)15-5-6-16(13-9-22(18,19)8-12(13)15)23(20,21)11-3-2-4-14-7-11/h2-4,7,12-13H,5-6,8-9H2,1H3/t12-,13+/m1/s1
• InChIKey: PONIPDVDJWXKQI-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3371537
• LogD (pH = 7.4): -2.3371391
• Log P: -2.337139
• Molar Refractivity: 81.1159 cm^3
• Polarizability: 33.552853 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: -0.56
• LOG S: -2.65
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 1