(4aR,7aS)-1-(2-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 733354
• 分子式: C14H20N8O3S
• 平均质量: 380.4254
• 单一同位素质量: 380.13790754
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCCc3[nH]c(=O)[nH]n3)CCN[C@H]2C1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNc1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C14H20N8O3S/c23-14-18-11(20-21-14)1-3-16-13-17-4-2-12(19-13)22-6-5-15-9-7-26(24,25)8-10(9)22/h2,4,9-10,15H,1,3,5-8H2,(H,16,17,19)(H2,18,20,21,23)/t9-,10+/m0/s1
• InChIKey: TVUAZZFWFMNASI-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{[2-(5-oxo-4,5-dihydro-1H-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-(5-oxo-1,4-dihydro-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: 5-[2-({4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}amino)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.581852
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -3.9291549
• LogD (pH = 7.4): -1.7998599
• Log P: -1.6613839
• 摩尔折射率: 94.6077 cm^3
• 极化性: 35.997112 Å^3
• 极化表面积: 140.71 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: 4
• Log P: -3.34
• LOG S: -0.43
• 极化表面积: 148.76 Å^2
• 可自由旋转的化学键: 5