(2R,6S)-4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 639239
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O2/c1-13-9-24(10-14(2)26-13)20(25)16-5-8-19-22-18(12-23(19)11-16)15-3-6-17(21)7-4-15/h3-8,11-14H,9-10H2,1-2H3/t13-,14+
• InChIKey: WAJPCYXGBDEAFK-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-2,6-dimethylmorpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-2-(4-fluorophenyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.659705
• LogD (pH = 7.4): 2.8449647
• Log P: 2.847969
• 摩尔折射率: 97.7009 cm^3
• 极化性: 37.73079 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.32
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2