3-fluoro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 367225
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1nc3n(c1F)c(C)ccc3)cccc2
• InChI: InChI=1S/C18H16FN3O2/c1-10-5-4-8-14-20-16(17(19)22(10)14)18(24)21-15-12-7-3-2-6-11(12)9-13(15)23/h2-8,13,15,23H,9H2,1H3,(H,21,24)/t13-,15-/m1/s1
• InChIKey: RIKILMOMTUHHHT-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.648338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6444554
• LogD (pH = 7.4): 1.6445146
• Log P: 1.6445372
• 摩尔折射率: 88.415 cm^3
• 极化性: 32.59098 Å^3
• 极化表面积: 66.63 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: 2
• Log P: 1.78
• LOG S: -3.09
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2