5-[(2S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 831734
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)[C@@H]1CCCN1C(=O)c1nc2n(c1F)cccc2)C
• InChI: InChI=1S/C17H18FN5O2/c1-10(2)15-20-16(25-21-15)11-6-5-9-22(11)17(24)13-14(18)23-8-4-3-7-12(23)19-13/h3-4,7-8,10-11H,5-6,9H2,1-2H3/t11-/m0/s1
• InChIKey: JZKLKTLMKWKAAN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 3-fluoro-2-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4355104
• LogD (pH = 7.4): 2.4355824
• Log P: 2.435583
• 摩尔折射率: 90.2749 cm^3
• 极化性: 32.703003 Å^3
• 极化表面积: 76.53 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: 0.3
• LOG S: -3.27
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3