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

• ChemBase编号: 569965
• 分子式: C16H28N4O4S
• 平均质量: 372.48292
• 单一同位素质量: 372.1831264
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN1C(=O)CCC1)CCN2CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCN1CCCC1=O
• InChI: InChI=1S/C16H28N4O4S/c1-17(2)16(22)10-20-9-7-18(6-8-19-5-3-4-15(19)21)13-11-25(23,24)12-14(13)20/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: JJTHLEDGOBBOPV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-[2-(2-oxopyrrolidin-1-yl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-6,6-dioxo-4-[2-(2-oxopyrrolidin-1-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-[2-(2-oxopyrrolidin-1-yl)ethyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8224504
• LogD (pH = 7.4): -2.595699
• Log P: -2.5918853
• 摩尔折射率: 93.8662 cm^3
• 极化性: 37.737198 Å^3
• 极化表面积: 81.24 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: 0
• Log P: -1.83
• LOG S: -1.66
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5