(4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 766428
• 分子式: C15H20N6O4S
• 平均质量: 380.4221
• 单一同位素质量: 380.12667415
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C15H20N6O4S/c1-3-19-4-5-20(12-8-26(24,25)7-11(12)19)13(22)10-6-16-15-17-9(2)18-21(15)14(10)23/h6,11-12H,3-5,7-8H2,1-2H3,(H,16,17,18)/t11-,12+/m1/s1
• InChIKey: FYZRVLWQYKJJTE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.967689
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.973758
• LogD (pH = 7.4): -0.7928413
• Log P: -0.7888155
• 摩尔折射率: 94.2762 cm^3
• 极化性: 35.972717 Å^3
• 极化表面积: 117.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.99
• 极化表面积: 120.74 Å^2
• 可自由旋转的化学键: 2