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

• ChemBase编号: 359331
• 分子式: C16H29N3O5S
• 平均质量: 375.48356
• 单一同位素质量: 375.18279204
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCCCC)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: CCCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C16H29N3O5S/c1-4-5-8-24-10-16(21)19-7-6-18(9-15(20)17(2)3)13-11-25(22,23)12-14(13)19/h13-14H,4-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: QXMDFPXWIHAHIR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-(2-butoxyacetyl)-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-butoxyacetyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(butoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.753641
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6953112
• LogD (pH = 7.4): -1.6878513
• Log P: -1.6877553
• 摩尔折射率: 93.2788 cm^3
• 极化性: 37.65486 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.37
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7