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

• ChemBase编号: 433854
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1cc2c(occ2)cc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc2c(c1)cco2)c1ncccn1
• InChI: InChI=1S/C19H20N4O3S/c24-27(25)12-16-17(13-27)23(19-20-5-1-6-21-19)8-7-22(16)11-14-2-3-18-15(10-14)4-9-26-18/h1-6,9-10,16-17H,7-8,11-13H2/t16-,17+/m0/s1
• InChIKey: ULFPVYXOPGXQPA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-benzofuran-5-ylmethyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-benzofuran-5-ylmethyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1-benzofuran-5-ylmethyl)-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): 1.2487183
• LogD (pH = 7.4): 1.3457837
• Log P: 1.3471724
• 摩尔折射率: 101.5429 cm^3
• 极化性: 40.781456 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.03
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3