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

• ChemBase编号: 760982
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CN2CCCC2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)CN1CCCC1
• InChI: InChI=1S/C16H23N5O3S/c22-15(10-19-6-1-2-7-19)20-8-9-21(16-17-4-3-5-18-16)14-12-25(23,24)11-13(14)20/h3-5,13-14H,1-2,6-12H2/t13-,14+/m0/s1
• InChIKey: CUKFXUJLZKIXGD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-[2-(pyrrolidin-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-[2-(pyrrolidin-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pyrimidin-2-yl-4-(pyrrolidin-1-ylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6350129
• LogD (pH = 7.4): -1.02931
• Log P: -1.0122339
• 摩尔折射率: 93.3304 cm^3
• 极化性: 36.578674 Å^3
• 极化表面积: 86.71 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.21
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3