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

• ChemBase编号: 393293
• 分子式: C13H20N4O4S2
• 平均质量: 360.4523
• 单一同位素质量: 360.09259714
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3oc(nn3)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C13H20N4O4S2/c1-3-11-14-15-13(21-11)22-6-12(18)17-5-4-16(2)9-7-23(19,20)8-10(9)17/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1
• InChIKey: VPUZGIHKQMZVNJ-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.636934
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5272516
• LogD (pH = 7.4): -1.4758732
• Log P: -1.4751773
• 摩尔折射率: 87.1235 cm^3
• 极化性: 34.318157 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.63
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4