2-[(4aR,7aS)-4-[(2,5-difluorophenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 493068
• 分子式: C17H23F2N3O3S
• 平均质量: 387.4446264
• 单一同位素质量: 387.14281905
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccc(c3)F)F)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C)F
• InChI: InChI=1S/C17H23F2N3O3S/c1-20(2)17(23)9-22-6-5-21(15-10-26(24,25)11-16(15)22)8-12-7-13(18)3-4-14(12)19/h3-4,7,15-16H,5-6,8-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: SXICSJXSOZCACM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(2,5-difluorophenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(2,5-difluorophenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(2,5-difluorobenzyl)-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): -0.13399924
• LogD (pH = 7.4): -0.055646412
• Log P: -0.054550193
• 摩尔折射率: 93.726 cm^3
• 极化性: 37.023888 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.55
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4