(4aS,7aR)-1-{[3-(propan-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: 715557
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C16H22N6O3S/c1-11(2)15-19-14(25-20-15)8-21-6-7-22(16-17-4-3-5-18-16)13-10-26(23,24)9-12(13)21/h3-5,11-13H,6-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: LJNQPFBMNVKDNN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(propan-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-isopropyl-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-isopropyl-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): 0.89766616
• LogD (pH = 7.4): 0.90031266
• Log P: 0.9003465
• 摩尔折射率: 96.4707 cm^3
• 极化性: 37.071785 Å^3
• 极化表面积: 105.32 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: 1.44
• LOG S: -2.18
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 4