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

• ChemBase编号: 609437
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4cnccc4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H22N6O2S/c1-22(10-13-3-2-5-18-9-13)17-20-6-4-16(21-17)23-8-7-19-14-11-26(24,25)12-15(14)23/h2-6,9,14-15,19H,7-8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: RBQFXKKELDTFBV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.161762
• LogD (pH = 7.4): 0.06035232
• Log P: 0.28983
• 摩尔折射率: 99.9923 cm^3
• 极化性: 38.514404 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: 0.05
• LOG S: 0.34
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4