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

• ChemBase编号: 580738
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C14H18N6O3S/c1-10-17-13(18-23-10)7-19-5-6-20(14-15-3-2-4-16-14)12-9-24(21,22)8-11(12)19/h2-4,11-12H,5-9H2,1H3/t11-,12+/m0/s1
• InChIKey: REXZVCQWGQZNPH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-1,2,4-oxadiazol-3-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): -0.28608954
• LogD (pH = 7.4): -0.28529507
• Log P: -0.28528494
• 摩尔折射率: 87.2693 cm^3
• 极化性: 33.42196 Å^3
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.23
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 3