methyl (2S)-1-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxylate

• ChemBase编号: 788859
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: n1c(noc1c1cnc(N2[C@H](C(=O)OC)CCC2)cc1)c1c(F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H17FN4O3/c1-26-19(25)15-7-4-10-24(15)16-9-8-12(11-21-16)18-22-17(23-27-18)13-5-2-3-6-14(13)20/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3/t15-/m0/s1
• InChIKey: WNVUVYAHOTXPDO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.102063
• LogD (pH = 7.4): 4.102149
• Log P: 4.1021504
• 摩尔折射率: 118.1284 cm^3
• 极化性: 37.016903 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.37
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4