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

• ChemBase编号: 552858
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)NC)ncc3)CCN[C@H]2C1
• Canonical SMILES: CNC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H26N6O2S/c1-17-12-3-7-21(8-4-12)16-19-5-2-15(20-16)22-9-6-18-13-10-25(23,24)11-14(13)22/h2,5,12-14,17-18H,3-4,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: AFCUBZGYLQUWJG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -6.189101
• LogD (pH = 7.4): -3.563407
• Log P: -0.5732125
• 摩尔折射率: 97.693 cm^3
• 极化性: 37.99044 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -0.53
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3