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

• ChemBase编号: 499703
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.514622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8399048
• LogD (pH = 7.4): -1.9347723
• Log P: -1.9083723
• 摩尔折射率: 78.3536 cm^3
• 极化性: 32.13952 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.31
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3