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

• ChemBase编号: 459756
• 分子式: C16H16N4O5S
• 平均质量: 376.38704
• 单一同位素质量: 376.08414063
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nocc3)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nocc1)c1ccccn1
• InChI: InChI=1S/C16H16N4O5S/c21-15(11-3-1-2-5-17-11)19-6-7-20(16(22)12-4-8-25-18-12)14-10-26(23,24)9-13(14)19/h1-5,8,13-14H,6-7,9-10H2/t13-,14+/m1/s1
• InChIKey: QNQPOBFHSAYBBA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-isoxazolylcarbonyl)-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.102124
• LogD (pH = 7.4): -1.1021091
• Log P: -1.1021088
• 摩尔折射率: 89.4049 cm^3
• 极化性: 34.677525 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -3.22
• LOG S: -0.5
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2