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

• ChemBase ID: 564380
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)Cc2cnccc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C15H19N3O4S/c1-11(19)17-5-6-18(14-10-23(21,22)9-13(14)17)15(20)7-12-3-2-4-16-8-12/h2-4,8,13-14H,5-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: NWQUQOHRWWCGOO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1933978
• LogD (pH = 7.4): -2.1135108
• Log P: -2.112364
• Molar Refractivity: 82.0878 cm^3
• Polarizability: 33.072533 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.4
• LOG S: -0.47
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2