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

• ChemBase编号: 562342
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(no1)CC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)CC
• InChI: InChI=1S/C14H22N4O5S/c1-3-12-15-13(23-16-12)6-17-4-5-18(14(19)7-22-2)11-9-24(20,21)8-10(11)17/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: TWUOLWXJZBMPCM-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(methoxyacetyl)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): -1.2041155
• LogD (pH = 7.4): -1.2025238
• Log P: -1.2025034
• 摩尔折射率: 85.512 cm^3
• 极化性: 33.800194 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5