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

• ChemBase编号: 703672
• 分子式: C17H20F2N2O4S
• 平均质量: 386.4135064
• 单一同位素质量: 386.11118457
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(c(cc3)F)F)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C17H20F2N2O4S/c1-10(2)16(22)20-5-6-21(15-9-26(24,25)8-14(15)20)17(23)11-3-4-12(18)13(19)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3/t14-,15+/m1/s1
• InChIKey: STBNKQGWQZJZDJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6540686
• LogD (pH = 7.4): 0.65406907
• Log P: 0.6540691
• 摩尔折射率: 89.8275 cm^3
• 极化性: 35.083145 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.63
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2