(4aS,7aR)-1-(4-ethylbenzoyl)-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 548234
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)CC)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C20H28N2O4S/c1-4-15-5-7-16(8-6-15)20(24)22-10-9-21(19(23)11-14(2)3)17-12-27(25,26)13-18(17)22/h5-8,14,17-18H,4,9-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: FROUWEGZRLCZQI-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5152563
• LogD (pH = 7.4): 1.5152568
• Log P: 1.5152568
• 摩尔折射率: 103.612 cm^3
• 极化性: 40.979744 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.33
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4