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

• ChemBase编号: 732059
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H18FN3O3/c1-22-16(21)13-7-4-8-20(13)10-15-18-14(19-23-15)9-11-5-2-3-6-12(11)17/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m0/s1
• InChIKey: KCUJFXXHNAMQSD-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.412491
• LogD (pH = 7.4): 2.5154557
• Log P: 2.5169399
• 摩尔折射率: 82.2465 cm^3
• 极化性: 30.996134 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5