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

• ChemBase编号: 633203
• 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](N(CCN2Cc2c(n(nc2)CCC)C)CC(C)C)C1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H32N4O2S/c1-5-6-22-15(4)16(9-19-22)11-21-8-7-20(10-14(2)3)17-12-25(23,24)13-18(17)21/h9,14,17-18H,5-8,10-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: FZXGFFLKPOBHGK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]octahydrothieno[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): -0.008371257
• LogD (pH = 7.4): 1.199083
• Log P: 1.292708
• 摩尔折射率: 112.6629 cm^3
• 极化性: 40.37015 Å^3
• 极化表面积: 58.44 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: 1.23
• LOG S: -1.93
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6