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

• ChemBase编号: 835676
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)OC)ncc3)CCN[C@H]2C1
• Canonical SMILES: COC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H25N5O3S/c1-24-12-3-7-20(8-4-12)16-18-5-2-15(19-16)21-9-6-17-13-10-25(22,23)11-14(13)21/h2,5,12-14,17H,3-4,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: TXNMAVVEVCUREH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.6405098
• LogD (pH = 7.4): -0.48795405
• Log P: -0.2557846
• 摩尔折射率: 96.0121 cm^3
• 极化性: 37.186424 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -0.04
• LOG S: -0.84
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3