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

• ChemBase编号: 785797
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3ccccc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15(2)8-9-20-10-11-21(18-14-26(23,24)13-17(18)20)19(22)12-25-16-6-4-3-5-7-16/h3-8,17-18H,9-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: BOCWNBBLUNXQEE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(2-phenoxyacetyl)-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-phenoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(phenoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.517036
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.826843
• LogD (pH = 7.4): 0.9208831
• Log P: 0.922224
• 摩尔折射率: 100.3319 cm^3
• 极化性: 40.169056 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: 2.24
• LOG S: -3.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5