(4aS,7aR)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 422921
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C3CC3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)5-6-21-7-8-22(17-11-26(24,25)10-16(17)21)18(23)15-9-14(19-20-15)13-3-4-13/h5,9,13,16-17H,3-4,6-8,10-11H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: FKLATZKHTBEZKL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 9.679843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31755215
• LogD (pH = 7.4): 0.39156485
• Log P: 0.39484635
• 摩尔折射率: 100.5959 cm^3
• 极化性: 38.995705 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4