(4aS,7aR)-1-cyclobutanecarbonyl-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 675541
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCC3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C1CCC1
• InChI: InChI=1S/C15H20N4O3S/c20-14(11-3-1-4-11)18-7-8-19(15-16-5-2-6-17-15)13-10-23(21,22)9-12(13)18/h2,5-6,11-13H,1,3-4,7-10H2/t12-,13+/m0/s1
• InChIKey: JTNQDRONZHWGAN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-cyclobutanecarbonyl-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-cyclobutanecarbonyl-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cyclobutylcarbonyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.08698159
• LogD (pH = 7.4): -0.08518784
• Log P: -0.08516491
• 摩尔折射率: 84.3606 cm^3
• 极化性: 33.22021 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.21
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2