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

• ChemBase编号: 682176
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCC=C(C)C
• Canonical SMILES: CC(=CCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C16H24N4O2S/c1-13(2)5-3-8-19-9-10-20(16-17-6-4-7-18-16)15-12-23(21,22)11-14(15)19/h4-7,14-15H,3,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: JLOXPBCHBUFAFJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.79035497
• LogD (pH = 7.4): 1.1074862
• Log P: 1.1134832
• 摩尔折射率: 91.9624 cm^3
• 极化性: 35.79 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.33
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4