(4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-[2-(2-oxopyrrolidin-1-yl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 526158
• 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]2N(C(=O)CN(C)C)CCN([C@H]2C1)CCN1C(=O)CCC1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCN1CCCC1=O)C
• InChI: InChI=1S/C16H28N4O4S/c1-17(2)10-16(22)20-9-8-18(6-7-19-5-3-4-15(19)21)13-11-25(23,24)12-14(13)20/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LERJWWKXAGZKGQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-[2-(2-oxopyrrolidin-1-yl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-[2-(2-oxopyrrolidin-1-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{2-[(4aS*,7aR*)-4-(N,N-dimethylglycyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.320825
• LogD (pH = 7.4): -2.6137154
• 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: -1.35
• LOG S: -2.07
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5