(4aR,7aS)-1-(2-methoxyethyl)-4-[(3E)-pent-3-enoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 822639
• 分子式: C14H24N2O4S
• 平均质量: 316.41636
• 单一同位素质量: 316.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C/C=C/C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C/C=C/C
• InChI: InChI=1S/C14H24N2O4S/c1-3-4-5-14(17)16-7-6-15(8-9-20-2)12-10-21(18,19)11-13(12)16/h3-4,12-13H,5-11H2,1-2H3/b4-3+/t12-,13+/m1/s1
• InChIKey: UNJPEUKPBQTFHU-HNFMAKEJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(3E)-pent-3-enoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(3E)-pent-3-enoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(3E)-pent-3-enoyl]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): -0.88246995
• LogD (pH = 7.4): -0.77667975
• Log P: -0.77514964
• 摩尔折射率: 81.2406 cm^3
• 极化性: 32.468227 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: 0.07
• LOG S: -2.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5