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

• ChemBase编号: 641081
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)CC)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H19N5O4S/c1-2-11-8-12(19-25-11)15(22)20-6-7-21(16-17-4-3-5-18-16)14-10-26(23,24)9-13(14)20/h3-5,8,13-14H,2,6-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: WOIBPACFKIMALC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-ethyl-1,2-oxazole-3-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-1,2-oxazole-3-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethylisoxazol-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): 0.015308074
• LogD (pH = 7.4): 0.017101167
• Log P: 0.017124081
• 摩尔折射率: 93.7746 cm^3
• 极化性: 35.64798 Å^3
• 极化表面积: 109.5 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: 7
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.65
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 3