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

• ChemBase编号: 560595
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCCCCCO
• Canonical SMILES: OCCCCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H26N4O3S/c21-11-4-2-1-3-8-19-9-10-20(16-17-6-5-7-18-16)15-13-24(22,23)12-14(15)19/h5-7,14-15,21H,1-4,8-13H2/t14-,15+/m0/s1
• InChIKey: BUJRLGOLKCEPIZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-hydroxyhexyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-hydroxyhexyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]hexan-1-ol

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.09917218
• LogD (pH = 7.4): 0.23351151
• Log P: 0.2399336
• 摩尔折射率: 93.0935 cm^3
• 极化性: 36.681393 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.6
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 7