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

• ChemBase编号: 422693
• 分子式: C17H23FN2O3S
• 平均质量: 354.4395232
• 单一同位素质量: 354.14134183
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(F)ccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C17H23FN2O3S/c1-12(2)9-19-6-7-20(16-11-24(22,23)10-15(16)19)17(21)13-4-3-5-14(18)8-13/h3-5,8,12,15-16H,6-7,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: OHCOHTCIHYXULC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-fluorobenzoyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-fluorobenzoyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluorobenzoyl)-4-isobutyloctahydrothieno[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): 0.90614855
• LogD (pH = 7.4): 1.2776957
• Log P: 1.2852539
• 摩尔折射率: 89.8827 cm^3
• 极化性: 35.539406 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3