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

• ChemBase编号: 434777
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)(C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CC1(C)CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H27N5O2S/c1-17(2)4-8-21(9-5-17)16-19-6-3-15(20-16)22-10-7-18-13-11-25(23,24)12-14(13)22/h3,6,13-14,18H,4-5,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ZIZZCGJHNXFJQU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.164889
• LogD (pH = 7.4): 0.987835
• Log P: 1.2204616
• 摩尔折射率: 98.7023 cm^3
• 极化性: 38.295715 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.39
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2