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

• ChemBase编号: 317663
• 分子式: C14H16N4O5
• 平均质量: 320.30064
• 单一同位素质量: 320.11206963
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCc1nc(no1)c1occc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C14H16N4O5/c15-8-6-9(14(20)21)18(7-8)12(19)4-3-11-16-13(17-23-11)10-2-1-5-22-10/h1-2,5,8-9H,3-4,6-7,15H2,(H,20,21)/t8-,9-/m0/s1
• InChIKey: RKLLDIXEHWGSNI-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.7360091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7596843
• LogD (pH = 7.4): -2.757915
• Log P: -2.7555287
• 摩尔折射率: 87.772 cm^3
• 极化性: 30.016838 Å^3
• 极化表面积: 135.69 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: 8
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.4
• 极化表面积: 135.69 Å^2
• 可自由旋转的化学键: 5