(3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 406888
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(no1)c1ccccc1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O4/c25-16(7-6-15-22-17(23-28-15)12-4-2-1-3-5-12)24-10-13(14(11-24)19(26)27)18-20-8-9-21-18/h1-5,8-9,13-14H,6-7,10-11H2,(H,20,21)(H,26,27)/t13-,14-/m1/s1
• InChIKey: PJCSELIUHABUBW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-(1H-imidazol-2-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2263746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1908623
• LogD (pH = 7.4): -1.1256119
• Log P: -0.13545652
• 摩尔折射率: 109.5574 cm^3
• 极化性: 37.916862 Å^3
• 极化表面积: 125.21 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: 7
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.05
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 6