2-[(4aR,7aS)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 477052
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC(=O)N(C)C)CCN2Cc2nc(on2)C2CC2)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H25N5O4S/c1-19(2)15(22)8-21-6-5-20(12-9-26(23,24)10-13(12)21)7-14-17-16(25-18-14)11-3-4-11/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: IRGXQCVISINLSI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0592549
• LogD (pH = 7.4): -1.0169103
• Log P: -1.0163429
• 摩尔折射率: 95.2599 cm^3
• 极化性: 37.520054 Å^3
• 极化表面积: 99.85 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: 8
• 质子供体: 0
• Log P: -1.3
• LOG S: -2.19
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5