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

• ChemBase编号: 458478
• 分子式: C17H22FN3O4S
• 平均质量: 383.4376832
• 单一同位素质量: 383.13150542
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(F)ccc3)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H22FN3O4S/c1-19(2)16(22)9-20-6-7-21(15-11-26(24,25)10-14(15)20)17(23)12-4-3-5-13(18)8-12/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: RURPGRZAKUYLQQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8470858
• LogD (pH = 7.4): -0.840738
• Log P: -0.84065646
• 摩尔折射率: 93.8387 cm^3
• 极化性: 36.828648 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -3.04
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3