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

• ChemBase编号: 778055
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)(CO)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: OCC1(C)CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H27N5O3S/c1-17(12-23)3-7-21(8-4-17)16-19-5-2-15(20-16)22-9-6-18-13-10-26(24,25)11-14(13)22/h2,5,13-14,18,23H,3-4,6-12H2,1H3/t13-,14+/m0/s1
• InChIKey: PUUFIJMBABEWGS-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114179
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4456472
• LogD (pH = 7.4): -0.29292664
• Log P: -0.060309496
• 摩尔折射率: 100.477 cm^3
• 极化性: 38.948013 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: 0.14
• LOG S: -1.09
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3