(4aS,7aR)-N-tert-butyl-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 853169
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)(C)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C)NC(C)(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-12-5-6-13(24-12)9-19-7-8-20(16(21)18-17(2,3)4)15-11-25(22,23)10-14(15)19/h5-6,14-15H,7-11H2,1-4H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: XACARNMCGACUDE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-tert-butyl-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-tert-butyl-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(tert-butyl)-4-[(5-methyl-2-furyl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.40886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08430413
• LogD (pH = 7.4): -0.028317025
• Log P: -0.027554408
• 摩尔折射率: 94.7838 cm^3
• 极化性: 37.704857 Å^3
• 极化表面积: 82.86 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: 1.5
• LOG S: -3.17
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3