(4aR,7aS)-1-cyclobutanecarbonyl-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 468442
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N4O4S/c1-2-14-17-18-15(24-14)8-19-6-7-20(16(21)11-4-3-5-11)13-10-25(22,23)9-12(13)19/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
• InChIKey: DVVQUGWEERIFRB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1309388
• LogD (pH = 7.4): -1.1289068
• Log P: -1.1288809
• 摩尔折射率: 91.1846 cm^3
• 极化性: 35.991375 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4