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

• ChemBase编号: 741666
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nocc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)c1nocc1
• InChI: InChI=1S/C16H18N4O4S/c21-16(13-3-7-24-18-13)20-6-5-19(9-12-2-1-4-17-8-12)14-10-25(22,23)11-15(14)20/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1
• InChIKey: JIXYCYDFYSCHGW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-isoxazolylcarbonyl)-4-(3-pyridinylmethyl)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): -0.8698462
• LogD (pH = 7.4): -0.8448826
• Log P: -0.84455484
• 摩尔折射率: 89.4478 cm^3
• 极化性: 35.09444 Å^3
• 极化表面积: 96.61 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: -2.32
• LOG S: 0.13
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3