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

• ChemBase编号: 549570
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(cc(cc3)F)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H26FN3O3S/c1-13-8-15(19)5-4-14(13)9-21-6-7-22(10-18(23)20(2)3)17-12-26(24,25)11-16(17)21/h4-5,8,16-17H,6-7,9-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: IERUWGBODFQJLD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(4-fluoro-2-methylphenyl)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-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(4-fluoro-2-methylbenzyl)-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): 0.0512025
• LogD (pH = 7.4): 0.31159613
• Log P: 0.31616926
• 摩尔折射率: 98.5508 cm^3
• 极化性: 39.033245 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: 0.59
• LOG S: -2.5
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4