2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-(2-fluorophenyl)acetamide

• ChemBase编号: 692614
• 分子式: C17H22FN3O5S
• 平均质量: 399.4370832
• 单一同位素质量: 399.12642004
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CC(=O)Nc1c(F)cccc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)Nc1ccccc1F
• InChI: InChI=1S/C17H22FN3O5S/c1-26-9-17(23)21-7-6-20(14-10-27(24,25)11-15(14)21)8-16(22)19-13-5-3-2-4-12(13)18/h2-5,14-15H,6-11H2,1H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: HPSFWLBIEHFPSS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
• IUPAC传统名: 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
• 别名: N-(2-fluorophenyl)-2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.551191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0758713
• LogD (pH = 7.4): -1.0750995
• Log P: -1.0750601
• 摩尔折射率: 96.2833 cm^3
• 极化性: 37.77003 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.48
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5