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

• ChemBase编号: 825596
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ncc3)CC)CCN([C@@H]2C1)CCCCCC
• Canonical SMILES: CCCCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccnn1CC
• InChI: InChI=1S/C18H30N4O3S/c1-3-5-6-7-10-20-11-12-21(17-14-26(24,25)13-16(17)20)18(23)15-8-9-19-22(15)4-2/h8-9,16-17H,3-7,10-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: NANODNNIUWJYDH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-hexyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-ethylpyrazole-3-carbonyl)-4-hexyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-hexyloctahydrothieno[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): 0.50245386
• LogD (pH = 7.4): 0.81020474
• Log P: 0.81595427
• 摩尔折射率: 112.5272 cm^3
• 极化性: 39.960247 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.54
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7