(4aS,7aR)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-pentanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 696677
• 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)CCCC)CCN([C@H]2C1)Cc1c(n(nc1)CC)C
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C)CC
• InChI: InChI=1S/C18H30N4O3S/c1-4-6-7-18(23)21-9-8-20(16-12-26(24,25)13-17(16)21)11-15-10-19-22(5-2)14(15)3/h10,16-17H,4-9,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: VWLVXWVLBMPGSQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-pentanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-pentanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-pentanoyloctahydrothieno[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): 0.29467267
• LogD (pH = 7.4): 0.34181464
• Log P: 0.34244996
• 摩尔折射率: 112.4948 cm^3
• 极化性: 40.083923 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.94
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6