(4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 362395
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1cn(nc1)CC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C15H24N4O4S/c1-3-18-8-12(6-16-18)7-17-4-5-19(15(20)9-23-2)14-11-24(21,22)10-13(14)17/h6,8,13-14H,3-5,7,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: JSNVYMCZPQYTNU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6436225
• LogD (pH = 7.4): -1.6211996
• Log P: -1.6209061
• 摩尔折射率: 99.9696 cm^3
• 极化性: 35.393238 Å^3
• 极化表面积: 84.74 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: -1.1
• LOG S: -2.17
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5