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

• ChemBase编号: 328216
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)c3n(ccc3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H23N5O3S/c1-3-21-7-8-22(16-11-26(24,25)10-15(16)21)17(23)13-9-12(18-19-13)14-5-4-6-20(14)2/h4-6,9,15-16H,3,7-8,10-11H2,1-2H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: COOFWANTUWQPET-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.340536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3756363
• LogD (pH = 7.4): -0.2705481
• Log P: -0.26412117
• 摩尔折射率: 98.5328 cm^3
• 极化性: 39.38487 Å^3
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.57
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3