2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 546109
• 分子式: C15H23N5O5S
• 平均质量: 385.43862
• 单一同位素质量: 385.14198986
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CC(=O)Nc1nn(cc1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C15H23N5O5S/c1-18-4-3-13(17-18)16-14(21)7-19-5-6-20(15(22)8-25-2)12-10-26(23,24)9-11(12)19/h3-4,11-12H,5-10H2,1-2H3,(H,16,17,21)/t11-,12+/m0/s1
• InChIKey: RABRMFFYAQWPHL-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393159
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.196606
• LogD (pH = 7.4): -2.195501
• Log P: -2.1954443
• 摩尔折射率: 105.2838 cm^3
• 极化性: 36.685997 Å^3
• 极化表面积: 113.84 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: 7
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.66
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 5