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

• ChemBase编号: 410818
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)COC)CC2)CS(=O)(=O)C3)c(n(nc1)CC)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C16H24N4O5S/c1-4-20-11(2)12(7-17-20)16(22)19-6-5-18(15(21)8-25-3)13-9-26(23,24)10-14(13)19/h7,13-14H,4-6,8-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: DNDYSFZUWRTNNY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-(methoxyacetyl)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): -2.064793
• LogD (pH = 7.4): -2.0647497
• Log P: -2.064749
• 摩尔折射率: 105.4484 cm^3
• 极化性: 36.717724 Å^3
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.71
• LOG S: -1.85
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 4