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

• ChemBase编号: 736429
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H20N4O4S/c1-12-19-13(9-25-12)8-20-6-7-21(16-11-26(23,24)10-15(16)20)17(22)14-4-2-3-5-18-14/h2-5,9,15-16H,6-8,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: RJGYNZUJYZHZRF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-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): -1.0649999
• LogD (pH = 7.4): -1.0627016
• Log P: -1.0626723
• 摩尔折射率: 92.6337 cm^3
• 极化性: 36.841778 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: -1.62
• LOG S: -1.87
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3