(3S,4R)-4-(4-fluorophenyl)-1-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 824046
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc2n(c1)cccc2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H18FN3O2/c20-14-6-4-13(5-7-14)16-11-22(12-17(16)19(24)25)9-15-10-23-8-2-1-3-18(23)21-15/h1-8,10,16-17H,9,11-12H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: YNZQAACVILIDLO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1433563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5221958
• LogD (pH = 7.4): -0.53357226
• Log P: -0.5151765
• 摩尔折射率: 92.3668 cm^3
• 极化性: 34.905884 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.66
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4