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

• ChemBase编号: 751253
• 分子式: C16H20F2N2O4S
• 平均质量: 374.4028064
• 单一同位素质量: 374.11118457
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)F)F)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O4S/c1-24-7-6-19-4-5-20(15-10-25(22,23)9-14(15)19)16(21)11-2-3-12(17)13(18)8-11/h2-3,8,14-15H,4-7,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: OQVVTCHVXAOHMR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,4-difluorobenzoyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,4-difluorobenzoyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,4-difluorobenzoyl)-4-(2-methoxyethyl)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): 0.070638455
• LogD (pH = 7.4): 0.1357801
• Log P: 0.13667713
• 摩尔折射率: 87.3984 cm^3
• 极化性: 34.226765 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.09
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4