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

• ChemBase编号: 744846
• 分子式: C18H23FN2O4S
• 平均质量: 382.4496232
• 单一同位素质量: 382.13625645
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C(C)(C)C)CCN2C(=O)c2cc(F)ccc2)C1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H23FN2O4S/c1-18(2,3)17(23)21-8-7-20(14-10-26(24,25)11-15(14)21)16(22)12-5-4-6-13(19)9-12/h4-6,9,14-15H,7-8,10-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: RCHFKDVVHLAGDS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-(3-fluorobenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2,2-dimethylpropanoyl)-4-(3-fluorobenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2,2-dimethylpropanoyl)-4-(3-fluorobenzoyl)octahydrothieno[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): 1.0673798
• LogD (pH = 7.4): 1.0673815
• Log P: 1.0673815
• 摩尔折射率: 94.1121 cm^3
• 极化性: 37.124718 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: 0.57
• LOG S: -2.48
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2