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

• ChemBase编号: 685986
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)C)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: CC(=O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C15H19N3O4S/c1-11(19)15(20)18-7-6-17(8-12-2-4-16-5-3-12)13-9-23(21,22)10-14(13)18/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
• InChIKey: NQJLVIFHWIONAF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.732506
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1893582
• LogD (pH = 7.4): -1.16029
• Log P: -1.1599053
• 摩尔折射率: 83.0533 cm^3
• 极化性: 33.443226 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.02
• LOG S: 0.06
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 3