(4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(3-fluorophenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 834992
• 分子式: C19H23FN2O4S
• 平均质量: 394.4603232
• 单一同位素质量: 394.13625645
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C19H23FN2O4S/c20-15-3-1-2-13(10-15)4-7-18(23)21-8-9-22(19(24)14-5-6-14)17-12-27(25,26)11-16(17)21/h1-3,10,14,16-17H,4-9,11-12H2/t16-,17+/m0/s1
• InChIKey: BLDQODQTYGQOKL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(3-fluorophenyl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(3-fluorophenyl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(3-fluorophenyl)propanoyl]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): 0.47237477
• LogD (pH = 7.4): 0.4723753
• Log P: 0.4723753
• 摩尔折射率: 96.4613 cm^3
• 极化性: 38.44652 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.95
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4