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

• ChemBase编号: 739780
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCC)CCN([C@@H]2C1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C19H27N3O3S/c1-3-20-19(23)22-10-9-21(17-13-26(24,25)14-18(17)22)12-15(2)11-16-7-5-4-6-8-16/h4-8,11,17-18H,3,9-10,12-14H2,1-2H3,(H,20,23)/b15-11+/t17-,18+/m1/s1
• InChIKey: RPBVHHOHRFTMEU-CJOJLPBESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-ethyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-ethyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-ethyl-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.958161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7642998
• LogD (pH = 7.4): 0.8672785
• Log P: 0.86876285
• 摩尔折射率: 102.7868 cm^3
• 极化性: 40.692696 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4