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

• ChemBase编号: 367923
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c1(nc(on1)CN1[C@H](C(=O)OC)CCC1)c1sccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C13H15N3O3S/c1-18-13(17)9-4-2-6-16(9)8-11-14-12(15-19-11)10-5-3-7-20-10/h3,5,7,9H,2,4,6,8H2,1H3/t9-/m0/s1
• InChIKey: VZSOGFLGAZWBKV-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(2-thienyl)-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): 1.8961794
• LogD (pH = 7.4): 2.044561
• Log P: 2.046822
• 摩尔折射率: 84.9848 cm^3
• 极化性: 28.911722 Å^3
• 极化表面积: 68.46 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: 1.91
• LOG S: -1.6
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4