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

• ChemBase编号: 832129
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(n(nc1)CC)C)CCCCC
• Canonical SMILES: CCCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C)CC
• InChI: InChI=1S/C18H32N4O2S/c1-4-6-7-8-20-9-10-21(18-14-25(23,24)13-17(18)20)12-16-11-19-22(5-2)15(16)3/h11,17-18H,4-10,12-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: YTMHLLDZRPEIPQ-MSOLQXFVSA-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-pentyl-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-pentyl-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-pentyloctahydrothieno[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): 0.048425462
• LogD (pH = 7.4): 1.2114859
• Log P: 1.2943501
• 摩尔折射率: 112.8693 cm^3
• 极化性: 40.370163 Å^3
• 极化表面积: 58.44 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: 1.41
• LOG S: -2.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7