(3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 673877
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C20H18FN3O3/c1-12-6-5-9-16-22-17(18(21)24(12)16)19(25)23-10-14(15(11-23)20(26)27)13-7-3-2-4-8-13/h2-9,14-15H,10-11H2,1H3,(H,26,27)/t14-,15+/m0/s1
• InChIKey: NKDLTTJGHLNYCF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9408102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38590693
• LogD (pH = 7.4): -1.2372994
• Log P: 1.9576458
• 摩尔折射率: 97.9503 cm^3
• 极化性: 36.202682 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 3