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

• ChemBase编号: 526498
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)(C)C)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)NC(C)(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-17(2,3)19-16(22)21-9-8-20(10-13-4-6-18-7-5-13)14-11-25(23,24)12-15(14)21/h4-7,14-15H,8-12H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: DDBLSENUPNGJCT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.640536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.571649
• LogD (pH = 7.4): -0.50593907
• Log P: -0.5050348
• 摩尔折射率: 95.0863 cm^3
• 极化性: 38.145622 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: 0.39
• LOG S: -0.91
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3