(4aS,7aR)-N-tert-butyl-4-[(4-ethylphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 462861
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)(C)C)CCN([C@@H]2C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H31N3O3S/c1-5-15-6-8-16(9-7-15)12-22-10-11-23(19(24)21-20(2,3)4)18-14-27(25,26)13-17(18)22/h6-9,17-18H,5,10-14H2,1-4H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: RPWGYHSTQYWCBN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-tert-butyl-4-[(4-ethylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-tert-butyl-4-[(4-ethylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(tert-butyl)-4-(4-ethylbenzyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.902493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5390811
• LogD (pH = 7.4): 1.6686975
• Log P: 1.6706277
• 摩尔折射率: 106.8854 cm^3
• 极化性: 42.62319 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: 2.87
• LOG S: -4.52
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4