(4aR,7aS)-1-acetyl-4-(3-ethyl-1,2-oxazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 848218
• 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]2N(C(=O)c3onc(c3)CC)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C14H19N3O5S/c1-3-10-6-13(22-15-10)14(19)17-5-4-16(9(2)18)11-7-23(20,21)8-12(11)17/h6,11-12H,3-5,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: JAFQSAAGYAJCRJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(3-ethyl-1,2-oxazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(3-ethyl-1,2-oxazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(3-ethyl-5-isoxazolyl)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): -1.7584052
• LogD (pH = 7.4): -1.7584044
• Log P: -1.7584044
• 摩尔折射率: 80.7312 cm^3
• 极化性: 31.635836 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: -2.26
• LOG S: -1.07
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2