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

• ChemBase编号: 622571
• 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(N(CC(C)(C)C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)CC(C)(C)C
• InChI: InChI=1S/C16H27N5O2S/c1-16(2,3)11-20(4)15-18-6-5-14(19-15)21-8-7-17-12-9-24(22,23)10-13(12)21/h5-6,12-13,17H,7-11H2,1-4H3/t12-,13+/m0/s1
• InChIKey: RRXHZTVMDOIDCN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9922374
• LogD (pH = 7.4): 1.1633761
• Log P: 1.4053333
• 摩尔折射率: 95.6789 cm^3
• 极化性: 37.180195 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.08
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4