(1R,5S)-6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 498687
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)cc(cc2)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C21H20FN3O/c22-17-7-4-15(5-8-17)19-13-24-12-16(6-9-20(24)23-19)21(26)25-11-14-2-1-3-18(25)10-14/h4-9,12-14,18H,1-3,10-11H2/t14-,18+/m1/s1
• InChIKey: UJEKDLXSTAMJSX-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: 6-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2910762
• LogD (pH = 7.4): 3.4764545
• Log P: 3.4794612
• 摩尔折射率: 98.942 cm^3
• 极化性: 38.148193 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.13
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2