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

• ChemBase编号: 400003
• 分子式: C15H22N8O2S
• 平均质量: 378.45258
• 单一同位素质量: 378.15864298
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCCc3n(cnn3)C)CCN[C@H]2C1
• Canonical SMILES: Cn1cnnc1CCNc1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H22N8O2S/c1-22-10-19-21-14(22)3-5-18-15-17-4-2-13(20-15)23-7-6-16-11-8-26(24,25)9-12(11)23/h2,4,10-12,16H,3,5-9H2,1H3,(H,17,18,20)/t11-,12+/m0/s1
• InChIKey: HZVHTAACHHFDLU-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.669519
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -4.1289296
• LogD (pH = 7.4): -1.9720868
• Log P: -1.6728297
• 摩尔折射率: 100.0085 cm^3
• 极化性: 37.11219 Å^3
• 极化表面积: 117.93 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: 7
• 质子供体: 2
• Log P: -2.41
• LOG S: -0.2
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 5