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

• ChemBase编号: 695712
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)CC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C20H28N2O3S/c1-4-16-5-7-17(8-6-16)20(23)22-12-11-21(10-9-15(2)3)18-13-26(24,25)14-19(18)22/h5-9,18-19H,4,10-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: ZSVQKMBXWMUDFF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-ethylbenzoyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-ethylbenzoyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-ethylbenzoyl)-4-(3-methyl-2-buten-1-yl)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): 2.1217015
• LogD (pH = 7.4): 2.2161376
• Log P: 2.217485
• 摩尔折射率: 104.6825 cm^3
• 极化性: 41.024933 Å^3
• 极化表面积: 57.69 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: 2.61
• LOG S: -4.17
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4