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

• ChemBase ID: 499703
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3cnc(cc3)C)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1ccc(nc1)C
• InChI: InChI=1S/C14H19N3O4S/c1-10-2-3-11(6-16-10)21-7-14(18)17-5-4-15-12-8-22(19,20)9-13(12)17/h2-3,6,12-13,15H,4-5,7-9H2,1H3/t12-,13+/m0/s1
• InChIKey: NODFDZXGYNIZJM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.514622
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8399048
• LogD (pH = 7.4): -1.9347723
• Log P: -1.9083723
• Molar Refractivity: 78.3536 cm^3
• Polarizability: 32.13952 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.67
• LOG S: -2.31
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3