methyl (4aR,7aS)-6,6-dioxo-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 789044
• 分子式: C15H17N5O5S
• 平均质量: 379.39098
• 单一同位素质量: 379.09503967
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1[C@@H]2[C@H](N(C(=O)OC)CC1)CS(=O)(=O)C2
• Canonical SMILES: COC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C15H17N5O5S/c1-25-15(22)19-6-5-18(11-8-26(23,24)9-12(11)19)14(21)10-7-17-20-4-2-3-16-13(10)20/h2-4,7,11-12H,5-6,8-9H2,1H3/t11-,12+/m0/s1
• InChIKey: LGWLQGFJVMBQBB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4aR,7aS)-6,6-dioxo-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: methyl (4aR,7aS)-6,6-dioxo-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: methyl (4aR*,7aS*)-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5758424
• LogD (pH = 7.4): -1.575839
• Log P: -1.5758389
• 摩尔折射率: 99.5325 cm^3
• 极化性: 34.82279 Å^3
• 极化表面积: 114.18 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: 0
• Log P: -3.48
• LOG S: -0.3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 2