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

• ChemBase编号: 545413
• 分子式: C15H24N4O4S2
• 平均质量: 388.50546
• 单一同位素质量: 388.12389727
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N4O4S2/c1-4-5-18-9-13(12(2)16-18)8-17-6-7-19(24(3,20)21)15-11-25(22,23)10-14(15)17/h4,9,14-15H,1,5-8,10-11H2,2-3H3/t14-,15+/m0/s1
• InChIKey: WHSVFBGNMSYLQH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4625535
• LogD (pH = 7.4): -1.4461468
• Log P: -1.4459337
• 摩尔折射率: 106.1228 cm^3
• 极化性: 38.55848 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.27
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4