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

• ChemBase编号: 504067
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)CC)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H20N6O3S/c1-2-11-8-12(20-19-11)15(23)21-6-7-22(16-17-4-3-5-18-16)14-10-26(24,25)9-13(14)21/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: LTXCNQUSWJRXCW-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.775935
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4012297
• LogD (pH = 7.4): -0.4010677
• Log P: -0.39926425
• 摩尔折射率: 95.8142 cm^3
• 极化性: 36.418682 Å^3
• 极化表面积: 112.15 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.67
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 3