(4aS,7aR)-1-(3-ethoxypropanoyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 355151
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCOCC)CCN([C@@H]2C1)Cc1cn(nc1)CC
• Canonical SMILES: CCOCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H28N4O4S/c1-3-20-11-14(9-18-20)10-19-6-7-21(17(22)5-8-25-4-2)16-13-26(23,24)12-15(16)19/h9,11,15-16H,3-8,10,12-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: OOQMZUPRTZLIIE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-ethoxypropanoyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-ethoxypropanoyl)-4-[(1-ethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-ethoxypropanoyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0551789
• LogD (pH = 7.4): -1.0274506
• Log P: -1.0270854
• 摩尔折射率: 109.4176 cm^3
• 极化性: 39.052036 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.97
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7