(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 360481
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1cn(nc1)C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C18H30N4O2S/c1-14(2)5-6-20-7-8-21(18-13-25(23,24)12-17(18)20)10-16-9-19-22(11-16)15(3)4/h5,9,11,15,17-18H,6-8,10,12-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: ZUWMBIWKIJUIRF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-isopropylpyrazol-4-yl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-2-buten-1-yl)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): 0.47664902
• LogD (pH = 7.4): 1.0867572
• Log P: 1.1041422
• 摩尔折射率: 112.782 cm^3
• 极化性: 40.205044 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5