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

• ChemBase编号: 405868
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3ncc(c3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C15H24N4O4S/c1-12-7-16-18(8-12)9-15(20)19-4-3-17(5-6-23-2)13-10-24(21,22)11-14(13)19/h7-8,13-14H,3-6,9-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: DJBPCDXAILPQFU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[2-(4-methylpyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(4-methyl-1H-pyrazol-1-yl)acetyl]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): -1.474744
• LogD (pH = 7.4): -1.3882664
• Log P: -1.3870449
• 摩尔折射率: 99.7386 cm^3
• 极化性: 35.398964 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.48
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5