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

• ChemBase编号: 632989
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3onc(c3)CC)CCN2Cc2ccccc2)C1
• Canonical SMILES: CCc1noc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-2-16-10-17(25-20-16)12-22-9-8-21(11-15-6-4-3-5-7-15)18-13-26(23,24)14-19(18)22/h3-7,10,18-19H,2,8-9,11-14H2,1H3/t18-,19+/m1/s1
• InChIKey: FBXOVPSEBXIARJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(3-ethyl-5-isoxazolyl)methyl]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): 0.90968305
• LogD (pH = 7.4): 1.3719279
• Log P: 1.3825787
• 摩尔折射率: 100.7435 cm^3
• 极化性: 40.013206 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.61
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5