(4aS,7aR)-6,6-dioxo-N-(propan-2-yl)-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 661998
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C16H22N4O4S/c1-11(2)18-16(22)20-8-7-19(13-9-25(23,24)10-14(13)20)15(21)12-5-3-4-6-17-12/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: CBBMKGYMIFSGEU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-6,6-dioxo-N-(propan-2-yl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-isopropyl-6,6-dioxo-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-isopropyl-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.408621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0431808
• LogD (pH = 7.4): -1.0431657
• Log P: -1.0431654
• 摩尔折射率: 90.4052 cm^3
• 极化性: 35.860695 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.46
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 2