(4aS,7aR)-1-{2-[ethyl(methyl)amino]acetyl}-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 677644
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)CN(CC)C
• Canonical SMILES: CCN(CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C17H24N4O4S/c1-3-19(2)10-16(22)20-8-9-21(15-12-26(24,25)11-14(15)20)17(23)13-6-4-5-7-18-13/h4-7,14-15H,3,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NTUCVOLULRZCJB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[ethyl(methyl)amino]acetyl}-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[ethyl(methyl)amino]acetyl}-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3889644
• LogD (pH = 7.4): -1.497758
• Log P: -1.4583726
• 摩尔折射率: 95.842 cm^3
• 极化性: 38.060482 Å^3
• 极化表面积: 90.89 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: -1.28
• LOG S: -2.19
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 4