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

• ChemBase编号: 392409
• 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)N(C)C)CCN([C@H]2C1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-4-5-13-6-7-14(24-13)10-19-8-9-20(17(21)18(2)3)16-12-25(22,23)11-15(16)19/h6-7,15-16H,4-5,8-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: IDVCXGJZJZFUQI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.061346903
• LogD (pH = 7.4): 0.10861589
• Log P: 0.10925307
• 摩尔折射率: 94.9999 cm^3
• 极化性: 37.704144 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.37
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4