(2S,4R)-4-hydroxy-1-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 678941
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: c1(nc(on1)CCC(=O)N1[C@H](C(=O)O)C[C@H](C1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N1C[C@@H](C[C@H]1C(=O)O)O
• InChI: InChI=1S/C17H19N3O6/c1-25-13-5-3-2-4-11(13)16-18-14(26-19-16)6-7-15(22)20-9-10(21)8-12(20)17(23)24/h2-5,10,12,21H,6-9H2,1H3,(H,23,24)/t10-,12+/m1/s1
• InChIKey: VKCYCCBPUZUTTG-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-1-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-hydroxy-1-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4R*)-4-hydroxy-1-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.936851
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9657155
• LogD (pH = 7.4): -2.6163929
• Log P: 0.60509616
• 摩尔折射率: 100.1868 cm^3
• 极化性: 34.717266 Å^3
• 极化表面积: 125.99 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: 8
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.76
• 极化表面积: 125.99 Å^2
• 可自由旋转的化学键: 6