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

• ChemBase编号: 838901
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCC(C)C)C)CCN[C@H]2C1
• Canonical SMILES: CC(CCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C16H27N5O2S/c1-12(2)5-8-20(3)16-18-6-4-15(19-16)21-9-7-17-13-10-24(22,23)11-14(13)21/h4,6,12-14,17H,5,7-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BEPQTQLPAOHIPY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[methyl(3-methylbutyl)amino]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[methyl(3-methylbutyl)amino]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-(3-methylbutyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0057116
• LogD (pH = 7.4): 1.150317
• Log P: 1.3939475
• 摩尔折射率: 95.9588 cm^3
• 极化性: 37.180206 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.23
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5