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

• ChemBase编号: 612085
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nocc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nocc1
• InChI: InChI=1S/C13H19N3O4S/c1-2-4-15-5-6-16(13(17)10-3-7-20-14-10)12-9-21(18,19)8-11(12)15/h3,7,11-12H,2,4-6,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: WKXBDWADECXWSE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-isoxazolylcarbonyl)-4-propyloctahydrothieno[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): -0.62017894
• LogD (pH = 7.4): -0.47424254
• Log P: -0.47202516
• 摩尔折射率: 76.2647 cm^3
• 极化性: 30.10474 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.37
• LOG S: -1.62
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3