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

• ChemBase编号: 487785
• 分子式: C18H25N3O5S
• 平均质量: 395.4732
• 单一同位素质量: 395.15149192
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O5S/c1-13-3-5-14(6-4-13)19-17(22)9-20-7-8-21(18(23)10-26-2)16-12-27(24,25)11-15(16)20/h3-6,15-16H,7-12H2,1-2H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: REWXQFWPGBEXNJ-JKSUJKDBSA-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-(4-methylphenyl)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-(4-methylphenyl)acetamide
• 别名: 2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.804397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70691407
• LogD (pH = 7.4): -0.7043733
• Log P: -0.70434064
• 摩尔折射率: 101.1081 cm^3
• 极化性: 39.767982 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: 1.07
• LOG S: -3.0
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5