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

• ChemBase编号: 446908
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC)C
• InChI: InChI=1S/C17H28N4O4S/c1-4-19-6-7-20(16-12-26(23,24)11-15(16)19)17(22)14-10-13(3)18-21(14)8-9-25-5-2/h10,15-16H,4-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: PEQVFZQPBDXHFO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-ethyloctahydrothieno[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): -1.070662
• LogD (pH = 7.4): -0.9575302
• Log P: -0.9558795
• 摩尔折射率: 109.8352 cm^3
• 极化性: 38.7778 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.45
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6