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

• ChemBase编号: 633538
• 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)c3nn(cc3)CC)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H20N6O3S/c1-2-20-7-4-12(19-20)15(23)21-8-9-22(16-17-5-3-6-18-16)14-11-26(24,25)10-13(14)21/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: UJGGFYHIAFJCSI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.28665426
• LogD (pH = 7.4): -0.28485996
• Log P: -0.28483704
• 摩尔折射率: 106.3109 cm^3
• 极化性: 36.420746 Å^3
• 极化表面积: 101.29 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: 0
• Log P: -1.29
• LOG S: -2.15
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3