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

• ChemBase编号: 759019
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3n(ncc3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C16H26N4O4S/c1-18-13(5-6-17-18)3-4-16(21)20-8-7-19(9-10-24-2)14-11-25(22,23)12-15(14)20/h5-6,14-15H,3-4,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: DWIPQBHOVWLNEL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-4-[3-(2-methylpyrazol-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.633304
• LogD (pH = 7.4): -1.5334721
• Log P: -1.5320389
• 摩尔折射率: 104.5529 cm^3
• 极化性: 37.224213 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.26
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6