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

• ChemBase编号: 860959
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)C
• InChI: InChI=1S/C16H24N4O3S/c1-12(2)18-16(21)20-7-6-19(9-13-4-3-5-17-8-13)14-10-24(22,23)11-15(14)20/h3-5,8,12,14-15H,6-7,9-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: XXZXMLNCZLKRKT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83078307
• LogD (pH = 7.4): -0.7862103
• Log P: -0.78561145
• 摩尔折射率: 90.4481 cm^3
• 极化性: 36.311737 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: 0.04
• LOG S: -1.81
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3