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

• ChemBase编号: 690126
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC=C)CCN([C@@H]2C1)CCc1ccccc1
• Canonical SMILES: C=CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCc1ccccc1
• InChI: InChI=1S/C18H24N2O3S/c1-2-6-18(21)20-12-11-19(10-9-15-7-4-3-5-8-15)16-13-24(22,23)14-17(16)20/h2-5,7-8,16-17H,1,6,9-14H2/t16-,17+/m1/s1
• InChIKey: IHKVWXMMTHLFPA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(but-3-enoyl)-4-(2-phenylethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(but-3-enoyl)-4-(2-phenylethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-butenoyl)-4-(2-phenylethyl)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): 0.6246808
• LogD (pH = 7.4): 0.893551
• Log P: 0.8983252
• 摩尔折射率: 93.8912 cm^3
• 极化性: 37.563183 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5