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

• ChemBase编号: 735991
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H25N5O3S/c23-16(20-7-2-1-3-8-20)11-21-9-10-22(17-18-5-4-6-19-17)15-13-26(24,25)12-14(15)21/h4-6,14-15H,1-3,7-13H2/t14-,15+/m0/s1
• InChIKey: RIYGMGVWDKFHAI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-oxo-2-piperidin-1-ylethyl)-4-pyrimidin-2-yloctahydrothieno[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): -0.57656753
• LogD (pH = 7.4): -0.56777835
• Log P: -0.56766516
• 摩尔折射率: 97.9314 cm^3
• 极化性: 38.409264 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: 1.53
• LOG S: -3.27
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3