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

• ChemBase编号: 593308
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C18H24N4O3S/c1-2-4-14-5-6-15(25-14)11-21-9-10-22(18-19-7-3-8-20-18)17-13-26(23,24)12-16(17)21/h3,5-8,16-17H,2,4,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: MNRLYYQNTAOOSU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-propylfuran-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-propylfuran-2-yl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-propyl-2-furyl)methyl]-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): 1.3497733
• LogD (pH = 7.4): 1.4140639
• Log P: 1.414948
• 摩尔折射率: 99.3674 cm^3
• 极化性: 38.755196 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.17
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5