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

• ChemBase编号: 574478
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nnc(o1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C)C1CCC1
• InChI: InChI=1S/C15H22N4O4S/c1-10-16-17-14(23-10)7-18-5-6-19(15(20)11-3-2-4-11)13-9-24(21,22)8-12(13)18/h11-13H,2-9H2,1H3/t12-,13+/m0/s1
• InChIKey: XJNNBHYEJJVOEI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(5-methyl-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-methyl-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-methyl-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): -1.8316125
• LogD (pH = 7.4): -1.8294445
• Log P: -1.8294168
• 摩尔折射率: 86.5577 cm^3
• 极化性: 34.167202 Å^3
• 极化表面积: 96.61 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: 0.15
• LOG S: -3.22
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3