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

• ChemBase编号: 862450
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCOc3ccccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c1-2-19-10-11-20(17-14-25(22,23)13-16(17)19)18(21)9-6-12-24-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t16-,17+/m1/s1
• InChIKey: KLBXLBNYKGFAIM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(4-phenoxybutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(4-phenoxybutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-(4-phenoxybutanoyl)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): 0.26492354
• LogD (pH = 7.4): 0.4406882
• Log P: 0.4434598
• 摩尔折射率: 95.4167 cm^3
• 极化性: 38.57747 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6