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

• ChemBase编号: 697267
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)N)ncc3)CCN[C@H]2C1
• Canonical SMILES: NC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H24N6O2S/c16-11-2-6-20(7-3-11)15-18-4-1-14(19-15)21-8-5-17-12-9-24(22,23)10-13(12)21/h1,4,11-13,17H,2-3,5-10,16H2/t12-,13+/m0/s1
• InChIKey: NOAIUZGQDGIDOD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(4-aminopiperidin-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-aminopiperidin-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}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -6.4102235
• LogD (pH = 7.4): -3.723348
• Log P: -1.0057929
• 摩尔折射率: 92.9184 cm^3
• 极化性: 36.156906 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -0.22
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2