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

• ChemBase编号: 837853
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)CC(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-5-21-14(9-13(18-21)8-12(2)3)17(22)20-7-6-19(4)15-10-25(23,24)11-16(15)20/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: NXPDWQOUUQFWIO-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09486158
• LogD (pH = 7.4): 0.16543365
• Log P: 0.16641168
• 摩尔折射率: 107.8196 cm^3
• 极化性: 38.04868 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.08
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4