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

• ChemBase编号: 733335
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3n(ncc3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)CCc1ccnn1C
• InChI: InChI=1S/C20H26N4O3S/c1-22-17(9-10-21-22)7-8-20(25)24-12-11-23(13-16-5-3-2-4-6-16)18-14-28(26,27)15-19(18)24/h2-6,9-10,18-19H,7-8,11-15H2,1H3/t18-,19+/m1/s1
• InChIKey: YSPQXUSUYRIBIP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[3-(2-methylpyrazol-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]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): 0.0939147
• LogD (pH = 7.4): 0.23723957
• Log P: 0.23940966
• 摩尔折射率: 118.122 cm^3
• 极化性: 42.373413 Å^3
• 极化表面积: 75.51 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: 0.75
• LOG S: -2.77
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5