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

• ChemBase编号: 582305
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nco3)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ocnc1C)C1CC1
• InChI: InChI=1S/C15H19N3O5S/c1-9-13(23-8-16-9)15(20)18-5-4-17(14(19)10-2-3-10)11-6-24(21,22)7-12(11)18/h8,10-12H,2-7H2,1H3/t11-,12+/m1/s1
• InChIKey: NCXDBQCBIWGEGI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(4-methyl-1,3-oxazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(4-methyl-1,3-oxazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(4-methyl-1,3-oxazol-5-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): -2.1017985
• LogD (pH = 7.4): -2.101798
• Log P: -2.101798
• 摩尔折射率: 82.7709 cm^3
• 极化性: 32.750626 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.18
• LOG S: -1.23
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2