(4aR,7aS)-1-acetyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 762374
• 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)Cc3onc(c3)C)CCN2C(=O)C)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)Cc1onc(c1)C
• InChI: InChI=1S/C14H19N3O5S/c1-9-5-11(22-15-9)6-14(19)17-4-3-16(10(2)18)12-7-23(20,21)8-13(12)17/h5,12-13H,3-4,6-8H2,1-2H3/t12-,13+/m1/s1
• InChIKey: JLKBYZHXCHXHEH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(3-methyl-5-isoxazolyl)acetyl]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): -2.4787798
• LogD (pH = 7.4): -2.4787748
• Log P: -2.4787748
• 摩尔折射率: 80.1557 cm^3
• 极化性: 31.825943 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: -1.59
• LOG S: -1.64
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2