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

• ChemBase编号: 507062
• 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)NCC)CCN([C@@H]2C1)Cc1oc(cc1)CCC
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)CCC
• InChI: InChI=1S/C17H27N3O4S/c1-3-5-13-6-7-14(24-13)10-19-8-9-20(17(21)18-4-2)16-12-25(22,23)11-15(16)19/h6-7,15-16H,3-5,8-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: ZXQLDUKSMJGPHB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.466889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19110048
• LogD (pH = 7.4): 0.24170014
• Log P: 0.24238496
• 摩尔折射率: 94.8518 cm^3
• 极化性: 37.704144 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.49
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5