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

• ChemBase编号: 482187
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCN(C)C)C)CCN[C@H]2C1
• Canonical SMILES: CN(CCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C15H26N6O2S/c1-19(2)8-9-20(3)15-17-5-4-14(18-15)21-7-6-16-12-10-24(22,23)11-13(12)21/h4-5,12-13,16H,6-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: LFFJKIJMQDGKBR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{[2-(dimethylamino)ethyl](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-(dimethylamino)ethyl](methyl)amino}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-N,N',N'-trimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -4.900029
• LogD (pH = 7.4): -1.5391642
• Log P: -0.19832617
• 摩尔折射率: 95.5557 cm^3
• 极化性: 36.874695 Å^3
• 极化表面积: 81.67 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.71
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5