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

• ChemBase编号: 704191
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H20N4O5S/c1-25-16-9-26-12(7-15(16)22)8-20-5-6-21(17-18-3-2-4-19-17)14-11-27(23,24)10-13(14)20/h2-4,7,9,13-14H,5-6,8,10-11H2,1H3/t13-,14+/m0/s1
• InChIKey: XKCPWKWCLQCRPF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methoxy-4-oxo-4H-pyran-2-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-methoxy-4-oxopyran-2-yl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -0.4078917
• LogD (pH = 7.4): -0.40553188
• Log P: -0.40550172
• 摩尔折射率: 99.8448 cm^3
• 极化性: 38.22309 Å^3
• 极化表面积: 101.93 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: 0.47
• LOG S: -1.45
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4