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

• ChemBase编号: 646584
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cscc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C15H22N2O4S2/c1-21-6-5-16-3-4-17(14-11-23(19,20)10-13(14)16)15(18)8-12-2-7-22-9-12/h2,7,9,13-14H,3-6,8,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: OSTXSQBVDKIWCZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[2-(thiophen-3-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[2-(thiophen-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(3-thienylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48687327
• LogD (pH = 7.4): -0.38951322
• Log P: -0.3881194
• 摩尔折射率: 88.1228 cm^3
• 极化性: 35.470142 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.22
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5