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

• ChemBase编号: 436317
• 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)CO)ncc3)CCN[C@H]2C1
• Canonical SMILES: OCC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H25N5O3S/c22-9-12-2-6-20(7-3-12)16-18-4-1-15(19-16)21-8-5-17-13-10-25(23,24)11-14(13)21/h1,4,12-14,17,22H,2-3,5-11H2/t13-,14+/m0/s1
• InChIKey: DKTYALOVLNACEH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[4-(hydroxymethyl)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-(hydroxymethyl)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}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.8237317
• LogD (pH = 7.4): -0.6709888
• Log P: -0.43831035
• 摩尔折射率: 96.0789 cm^3
• 极化性: 37.116768 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.41
• LOG S: -0.52
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3