(2S,4R)-4-amino-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 443060
• 分子式: C15H18FN5O2
• 平均质量: 319.3341232
• 单一同位素质量: 319.14445306
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nc2n(c1F)c(C)ccc2)N
• InChI: InChI=1S/C15H18FN5O2/c1-8-4-3-5-11-19-12(13(16)21(8)11)15(23)20-7-9(17)6-10(20)14(22)18-2/h3-5,9-10H,6-7,17H2,1-2H3,(H,18,22)/t9-,10+/m1/s1
• InChIKey: QRWSSQKQKWXEOS-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.570469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.007405
• LogD (pH = 7.4): -2.805241
• Log P: -1.0676893
• 摩尔折射率: 82.822 cm^3
• 极化性: 30.718397 Å^3
• 极化表面积: 92.73 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: 4
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.25
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 2