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

• ChemBase编号: 339355
• 分子式: C16H22ClN3O3S
• 平均质量: 371.88218
• 单一同位素质量: 371.10704026
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCC)CCN([C@@H]2C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O3S/c1-2-18-16(21)20-8-7-19(9-12-3-5-13(17)6-4-12)14-10-24(22,23)11-15(14)20/h3-6,14-15H,2,7-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: FCZNNMQKVSHSQZ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.595844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59554434
• LogD (pH = 7.4): 0.6192202
• Log P: 0.6195306
• 摩尔折射率: 92.991 cm^3
• 极化性: 37.25504 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3