(4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 504318
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(OCC4)cc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H20N4O4S/c24-18(14-2-3-17-13(10-14)4-9-27-17)22-7-8-23(19-20-5-1-6-21-19)16-12-28(25,26)11-15(16)22/h1-3,5-6,10,15-16H,4,7-9,11-12H2/t15-,16+/m0/s1
• InChIKey: LEFCHEZFCXTKSD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.42504573
• LogD (pH = 7.4): 0.42683896
• Log P: 0.42686188
• 摩尔折射率: 102.8037 cm^3
• 极化性: 39.510353 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.94
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 2