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

• ChemBase编号: 439979
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C17H21FN4O3S/c1-2-6-20-8-9-21(13-11-26(24,25)10-12(13)20)17(23)15-16(18)22-7-4-3-5-14(22)19-15/h3-5,7,12-13H,2,6,8-11H2,1H3/t12-,13+/m1/s1
• InChIKey: GKYARMQRXQOQPA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-propyloctahydrothieno[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): -0.18402854
• LogD (pH = 7.4): -0.02132476
• Log P: -0.018800866
• 摩尔折射率: 94.872 cm^3
• 极化性: 36.728226 Å^3
• 极化表面积: 74.99 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: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.45
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3