(4aR,7aS)-1-ethyl-4-(2-fluoro-6-methoxybenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 719218
• 分子式: C16H21FN2O4S
• 平均质量: 356.4123432
• 单一同位素质量: 356.12060638
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(F)cccc3OC)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C16H21FN2O4S/c1-3-18-7-8-19(13-10-24(21,22)9-12(13)18)16(20)15-11(17)5-4-6-14(15)23-2/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: FXPOGVNDCIFKGQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(2-fluoro-6-methoxybenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(2-fluoro-6-methoxybenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-(2-fluoro-6-methoxybenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15228587
• LogD (pH = 7.4): 0.23886402
• Log P: 0.24008739
• 摩尔折射率: 87.3503 cm^3
• 极化性: 34.436703 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.27
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3