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

• ChemBase编号: 447063
• 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)Cc1ncccc1
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C16H24N4O3S/c1-12(2)18-16(21)20-8-7-19(9-13-5-3-4-6-17-13)14-10-24(22,23)11-15(14)20/h3-6,12,14-15H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: QRDNVRRJNRCYOO-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-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-isopropyl-6,6-dioxo-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-isopropyl-4-(2-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.639919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7288872
• LogD (pH = 7.4): -0.70446056
• Log P: -0.7041396
• 摩尔折射率: 89.9259 cm^3
• 极化性: 36.31255 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