(4aR,7aS)-1-acetyl-4-(3,5-difluoropyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 518910
• 分子式: C14H15F2N3O4S
• 平均质量: 359.3484064
• 单一同位素质量: 359.07513342
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(cc3F)F)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C14H15F2N3O4S/c1-8(20)18-2-3-19(12-7-24(22,23)6-11(12)18)14(21)13-10(16)4-9(15)5-17-13/h4-5,11-12H,2-3,6-7H2,1H3/t11-,12+/m1/s1
• InChIKey: AYSYMQUARYRZAO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(3,5-difluoropyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(3,5-difluoropyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(3,5-difluoro-2-pyridinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4212753
• LogD (pH = 7.4): -1.4212751
• Log P: -1.4212751
• 摩尔折射率: 78.0972 cm^3
• 极化性: 30.663612 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.93
• LOG S: -1.48
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 1