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

• ChemBase编号: 612961
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nocc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nocc1)C(C)C
• InChI: InChI=1S/C14H19N3O5S/c1-9(2)13(18)16-4-5-17(14(19)10-3-6-22-15-10)12-8-23(20,21)7-11(12)16/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: RSOBWDFZCTWYCD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-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-methylpropanoyl)-4-(1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-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): -0.8809395
• LogD (pH = 7.4): -0.88093907
• Log P: -0.88093907
• 摩尔折射率: 80.4647 cm^3
• 极化性: 31.71018 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: -2.17
• LOG S: -1.15
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2