(4aS,7aR)-6,6-dioxo-N-phenyl-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 656930
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccccc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c24-19(21-16-6-2-1-3-7-16)23-10-9-22(12-15-5-4-8-20-11-15)17-13-27(25,26)14-18(17)23/h1-8,11,17-18H,9-10,12-14H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: FZFALLSIOBWUIO-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41408506
• LogD (pH = 7.4): 0.45798427
• Log P: 0.458574
• 摩尔折射率: 102.8391 cm^3
• 极化性: 40.34655 Å^3
• 极化表面积: 82.61 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.26
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3