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

• ChemBase编号: 577153
• 分子式: C15H19FN2O4S
• 平均质量: 342.3857632
• 单一同位素质量: 342.10495632
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3c(c(F)ccc3)C)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1cccc(c1C)F
• InChI: InChI=1S/C15H19FN2O4S/c1-10-11(16)3-2-4-14(10)22-7-15(19)18-6-5-17-12-8-23(20,21)9-13(12)18/h2-4,12-13,17H,5-9H2,1H3/t12-,13+/m0/s1
• InChIKey: AZDMXNAXIXZANB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(3-fluoro-2-methylphenoxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(3-fluoro-2-methylphenoxy)acetyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(3-fluoro-2-methylphenoxy)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.516663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8912441
• LogD (pH = 7.4): -0.18896188
• Log P: -0.1659467
• 摩尔折射率: 81.1766 cm^3
• 极化性: 32.745 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3