(4aS,7aR)-1-[2-(methylamino)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 411301
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: CNCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H22N4O3S/c1-16-8-15(20)19-6-5-18(9-12-3-2-4-17-7-12)13-10-23(21,22)11-14(13)19/h2-4,7,13-14,16H,5-6,8-11H2,1H3/t13-,14+/m1/s1
• InChIKey: FIAZCJVPSHTFQA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(methylamino)acetyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(methylamino)acetyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.859159
• LogD (pH = 7.4): -3.1768918
• Log P: -1.9406744
• 摩尔折射率: 85.8416 cm^3
• 极化性: 34.856167 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -1.42
• LOG S: -0.47
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4