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

• ChemBase编号: 370266
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCOc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCOc1ccccc1)c1ncccn1
• InChI: InChI=1S/C18H22N4O3S/c23-26(24)13-16-17(14-26)22(18-19-7-4-8-20-18)10-9-21(16)11-12-25-15-5-2-1-3-6-15/h1-8,16-17H,9-14H2/t16-,17+/m0/s1
• InChIKey: LZLFHXBKMGMUTQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-phenoxyethyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-phenoxyethyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-phenoxyethyl)-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): 1.0019321
• LogD (pH = 7.4): 1.1061219
• Log P: 1.1076255
• 摩尔折射率: 98.6414 cm^3
• 极化性: 38.948013 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.74
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5