(4aR,7aS)-1-cyclobutanecarbonyl-4-(5-ethyl-1,3-oxazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 622528
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncoc3CC)CCN([C@@H]2C1)C(=O)C1CCC1
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H23N3O5S/c1-2-14-15(18-10-25-14)17(22)20-7-6-19(16(21)11-4-3-5-11)12-8-26(23,24)9-13(12)20/h10-13H,2-9H2,1H3/t12-,13+/m1/s1
• InChIKey: UDRJXZSEXYTFAV-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6006673
• LogD (pH = 7.4): -0.6006666
• Log P: -0.6006666
• 摩尔折射率: 92.2046 cm^3
• 极化性: 36.390217 Å^3
• 极化表面积: 100.79 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: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.36
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3