(4aS,7aR)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 536984
• 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)C(C)C)CCN([C@H]2C1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C20H28N2O3S/c1-15(2)20(23)22-10-9-21(18-13-26(24,25)14-19(18)22)12-16(3)11-17-7-5-4-6-8-17/h4-8,11,15,18-19H,9-10,12-14H2,1-3H3/b16-11+/t18-,19+/m0/s1
• InChIKey: AVLWFCOWAMFWFG-ZGKJJNTQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(2E)-2-methyl-3-phenyl-2-propen-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): 1.7632941
• LogD (pH = 7.4): 1.8639005
• Log P: 1.8653466
• 摩尔折射率: 103.6662 cm^3
• 极化性: 41.39226 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: 2.68
• LOG S: -4.23
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4