(4aR,7aS)-1-cyclobutanecarbonyl-4-(1,2-oxazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 434317
• 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]2[C@@H](N(C(=O)c3nocc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccon1)C1CCC1
• InChI: InChI=1S/C15H19N3O5S/c19-14(10-2-1-3-10)17-5-6-18(15(20)11-4-7-23-16-11)13-9-24(21,22)8-12(13)17/h4,7,10,12-13H,1-3,5-6,8-9H2/t12-,13+/m1/s1
• InChIKey: XZKJETKAVAAQDL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3-isoxazolylcarbonyl)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): -0.90009695
• LogD (pH = 7.4): -0.9000963
• Log P: -0.9000963
• 摩尔折射率: 83.2635 cm^3
• 极化性: 32.825687 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: -2.12
• LOG S: -1.28
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2