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

• ChemBase编号: 469693
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1c(noc1CCCC(=O)N1[C@H](C(=O)O)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-25-13-6-2-5-12(11-13)17-19-15(26-20-17)8-3-9-16(22)21-10-4-7-14(21)18(23)24/h2,5-6,11,14H,3-4,7-10H2,1H3,(H,23,24)/t14-/m0/s1
• InChIKey: FPOQUBVWQPRAOA-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0038347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6257838
• LogD (pH = 7.4): -1.0497631
• Log P: 2.1321137
• 摩尔折射率: 103.4699 cm^3
• 极化性: 35.87173 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7