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

• ChemBase编号: 470529
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Cn3nccc3)CCN2C(=O)CC(C)C)C1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cccn1)C
• InChI: InChI=1S/C16H24N4O4S/c1-12(2)8-15(21)19-6-7-20(14-11-25(23,24)10-13(14)19)16(22)9-18-5-3-4-17-18/h3-5,12-14H,6-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: WQYGOUCAWPCOHF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[2-(1H-pyrazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[2-(pyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-(1H-pyrazol-1-ylacetyl)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): -1.1945856
• LogD (pH = 7.4): -1.1944742
• Log P: -1.1944728
• 摩尔折射率: 101.7016 cm^3
• 极化性: 36.321686 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: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.09
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4