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

• ChemBase编号: 543365
• 分子式: C16H20N4O6S
• 平均质量: 396.4182
• 单一同位素质量: 396.11035538
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc(no1)c1occc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H20N4O6S/c1-24-8-15(21)20-5-4-19(11-9-27(22,23)10-12(11)20)7-14-17-16(18-26-14)13-3-2-6-25-13/h2-3,6,11-12H,4-5,7-10H2,1H3/t11-,12+/m0/s1
• InChIKey: KZLYROLGNTYGHK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(furan-2-yl)-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-(furan-2-yl)-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-(2-furyl)-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): -0.95568
• LogD (pH = 7.4): -0.9525774
• Log P: -0.9525377
• 摩尔折射率: 104.0627 cm^3
• 极化性: 37.35275 Å^3
• 极化表面积: 118.98 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: 9
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.41
• 极化表面积: 118.98 Å^2
• 可自由旋转的化学键: 5