(4aR,7aS)-1-(2-methoxyacetyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 772640
• 分子式: C13H20N4O5S
• 平均质量: 344.3867
• 单一同位素质量: 344.11544076
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nnc(o1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C
• InChI: InChI=1S/C13H20N4O5S/c1-9-14-15-12(22-9)5-16-3-4-17(13(18)6-21-2)11-8-23(19,20)7-10(11)16/h10-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: BZUKYDKZCAJJGG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.229811
• LogD (pH = 7.4): -3.2279272
• Log P: -3.2279031
• 摩尔折射率: 81.0109 cm^3
• 极化性: 31.982553 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.22
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4