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

• ChemBase编号: 372680
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1oc(nn1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C(C)C)N(C)C
• InChI: InChI=1S/C15H25N5O4S/c1-10(2)14-17-16-13(24-14)7-19-5-6-20(15(21)18(3)4)12-9-25(22,23)8-11(12)19/h10-12H,5-9H2,1-4H3/t11-,12+/m0/s1
• InChIKey: LRHTYDWTEZUFLV-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6982791
• LogD (pH = 7.4): -1.696476
• Log P: -1.696453
• 摩尔折射率: 92.229 cm^3
• 极化性: 36.03588 Å^3
• 极化表面积: 99.85 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: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 3