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

• ChemBase编号: 752275
• 分子式: C17H18N6O4S
• 平均质量: 402.42762
• 单一同位素质量: 402.11102409
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(no1)c1occc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1onc(n1)c1ccco1)c1ncccn1
• InChI: InChI=1S/C17H18N6O4S/c24-28(25)10-12-13(11-28)23(17-18-4-2-5-19-17)7-6-22(12)9-15-20-16(21-27-15)14-3-1-8-26-14/h1-5,8,12-13H,6-7,9-11H2/t12-,13+/m0/s1
• InChIKey: PQNOBQIUCTWCHO-QWHCGFSZSA-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-(pyrimidin-2-yl)-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-(pyrimidin-2-yl)-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-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.60855305
• LogD (pH = 7.4): 0.6135862
• Log P: 0.61365074
• 摩尔折射率: 110.4469 cm^3
• 极化性: 38.80265 Å^3
• 极化表面积: 118.46 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: 9
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.72
• 极化表面积: 118.46 Å^2
• 可自由旋转的化学键: 4