(4aR,7aS)-1-cyclobutanecarbonyl-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 677583
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3n[nH]cc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc[nH]n1)C1CCC1
• InChI: InChI=1S/C15H20N4O4S/c20-14(10-2-1-3-10)18-6-7-19(15(21)11-4-5-16-17-11)13-9-24(22,23)8-12(13)18/h4-5,10,12-13H,1-3,6-9H2,(H,16,17)/t12-,13+/m1/s1
• InChIKey: FDNKEVRDSGQONQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(1H-pyrazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 10.285287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9604673
• LogD (pH = 7.4): -0.96101874
• Log P: -0.9604577
• 摩尔折射率: 85.5089 cm^3
• 极化性: 33.59388 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.08
• LOG S: -1.3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2