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

• ChemBase编号: 750157
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nocc3)CCN2C(=O)C(CC)CC)C1
• Canonical SMILES: CCC(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccon1)CC
• InChI: InChI=1S/C16H23N3O5S/c1-3-11(4-2)15(20)18-6-7-19(16(21)12-5-8-24-17-12)14-10-25(22,23)9-13(14)18/h5,8,11,13-14H,3-4,6-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: MOCXSGOUNPDPPE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-ethylbutanoyl)-4-(1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-ethylbutanoyl)-4-(1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-ethylbutanoyl)-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): 0.008197025
• LogD (pH = 7.4): 0.008198269
• Log P: 0.008198285
• 摩尔折射率: 89.6667 cm^3
• 极化性: 35.349987 Å^3
• 极化表面积: 100.79 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: 6
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.26
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4