(4aS,7aR)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 704036
• 分子式: C15H20N6O2S2
• 平均质量: 380.4883
• 单一同位素质量: 380.10891591
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H20N6O2S2/c1-16-15-19-11(8-24-15)7-20-5-6-21(14-17-3-2-4-18-14)13-10-25(22,23)9-12(13)20/h2-4,8,12-13H,5-7,9-10H2,1H3,(H,16,19)/t12-,13+/m0/s1
• InChIKey: HRFDUSVSHALACF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.68751
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.07683751
• LogD (pH = 7.4): 0.08523371
• Log P: 0.08534178
• 摩尔折射率: 97.0551 cm^3
• 极化性: 37.2547 Å^3
• 极化表面积: 91.32 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.21
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4