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

• ChemBase编号: 589758
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3cc(no3)CC(C)C)CCN[C@H]2C1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H21N3O4S/c1-9(2)5-10-6-13(21-16-10)14(18)17-4-3-15-11-7-22(19,20)8-12(11)17/h6,9,11-12,15H,3-5,7-8H2,1-2H3/t11-,12+/m0/s1
• InChIKey: HFZHOFBLHXPUGG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(3-isobutyl-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: 1
• LogD (pH = 5.5): -1.3612614
• LogD (pH = 7.4): -0.6597234
• Log P: -0.63675886
• 摩尔折射率: 80.3149 cm^3
• 极化性: 31.85303 Å^3
• 极化表面积: 92.51 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: 1
• Log P: -1.25
• LOG S: -1.83
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3