(4aR,7aS)-1-(2-methoxyacetyl)-4-(1-methyl-1H-pyrazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 629935
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ncc3)C)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C14H20N4O5S/c1-16-10(3-4-15-16)14(20)18-6-5-17(13(19)7-23-2)11-8-24(21,22)9-12(11)18/h3-4,11-12H,5-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: WIOYKCOEHKRVFW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(1-methyl-1H-pyrazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(2-methylpyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.701132
• LogD (pH = 7.4): -2.7011175
• Log P: -2.7011173
• 摩尔折射率: 95.4276 cm^3
• 极化性: 33.152702 Å^3
• 极化表面积: 101.81 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: -3.32
• LOG S: -0.27
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 3