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

• ChemBase编号: 617569
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3C(=O)CCC3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-13(2)5-7-18-8-9-20(15-12-25(23,24)11-14(15)18)17(22)10-19-6-3-4-16(19)21/h5,14-15H,3-4,6-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YFDVKRJAABPIGK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[2-(2-oxopyrrolidin-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{2-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.403667
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3628073
• LogD (pH = 7.4): -1.2509142
• Log P: -1.2492838
• 摩尔折射率: 94.9653 cm^3
• 极化性: 37.79089 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4