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

• ChemBase编号: 849488
• 分子式: C15H27N3O4S2
• 平均质量: 377.52258
• 单一同位素质量: 377.14429836
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)CSCCC)C1
• Canonical SMILES: CCCSCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C15H27N3O4S2/c1-4-7-23-9-15(20)18-6-5-17(14(19)8-16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: WTLGOANTWJLIKV-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1443706
• LogD (pH = 7.4): -1.4695888
• Log P: -1.4484059
• 摩尔折射率: 94.7538 cm^3
• 极化性: 38.160393 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.33
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 6