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

• ChemBase编号: 494044
• 分子式: C17H30N4O4S
• 平均质量: 386.5095
• 单一同位素质量: 386.19877646
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)CC(=O)N1CCCCC1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1CCCCC1)C
• InChI: InChI=1S/C17H30N4O4S/c1-18(2)10-17(23)21-9-8-20(14-12-26(24,25)13-15(14)21)11-16(22)19-6-4-3-5-7-19/h14-15H,3-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ISFOQKDBDAHFHG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-[2-oxo-2-(piperidin-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-oxo-2-(piperidin-1-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(2-oxo-2-piperidin-1-ylethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.802607
• LogD (pH = 7.4): -2.116991
• Log P: -2.0956683
• 摩尔折射率: 98.5228 cm^3
• 极化性: 39.56788 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.47
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4