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

• ChemBase编号: 413471
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCc3ccccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C17H24N2O3S/c1-18-10-11-19(16-13-23(21,22)12-15(16)18)17(20)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: UWIZECDENZFCDT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(4-phenylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(4-phenylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-(4-phenylbutanoyl)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): 0.6554263
• LogD (pH = 7.4): 0.76594377
• Log P: 0.7675515
• 摩尔折射率: 89.1755 cm^3
• 极化性: 36.043415 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: 1.6
• LOG S: -3.02
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4