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

• ChemBase编号: 593056
• 分子式: C14H15FN4O3S
• 平均质量: 338.3573032
• 单一同位素质量: 338.08488958
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2NCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C14H15FN4O3S/c15-13-12(17-11-3-1-2-5-19(11)13)14(20)18-6-4-16-9-7-23(21,22)8-10(9)18/h1-3,5,9-10,16H,4,6-8H2/t9-,10+/m0/s1
• InChIKey: IFNAMYSESLZIRC-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)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: 1
• LogD (pH = 5.5): -2.0057728
• LogD (pH = 7.4): -1.3041458
• Log P: -1.2811792
• 摩尔折射率: 80.3047 cm^3
• 极化性: 31.26075 Å^3
• 极化表面积: 83.78 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: 1
• Log P: -1.36
• LOG S: -1.82
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 1