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

• ChemBase编号: 608374
• 分子式: C16H23N3O5S2
• 平均质量: 401.50092
• 单一同位素质量: 401.10791285
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CC(=O)NCc1sccc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)NCc1cccs1
• InChI: InChI=1S/C16H23N3O5S2/c1-24-9-16(21)19-5-4-18(13-10-26(22,23)11-14(13)19)8-15(20)17-7-12-3-2-6-25-12/h2-3,6,13-14H,4-5,7-11H2,1H3,(H,17,20)/t13-,14+/m0/s1
• InChIKey: NCTSWIBFAFZOMN-UONOGXRCSA-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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.732976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6006163
• LogD (pH = 7.4): -1.5980095
• Log P: -1.597976
• 摩尔折射率: 96.011 cm^3
• 极化性: 38.59193 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.4
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6