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

• ChemBase编号: 718354
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)Nc3ccccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H25N3O4S/c1-13(2)10-20-8-9-21(16-12-26(24,25)11-15(16)20)18(23)17(22)19-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: UBQDBPFDBBCYJT-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.261568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4508643
• LogD (pH = 7.4): 0.67838514
• Log P: 0.68227357
• 摩尔折射率: 99.068 cm^3
• 极化性: 39.11596 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.85
• LOG S: -2.69
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4