(3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 602172
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2c(onc2CC)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C19H22N2O4/c1-4-16-17(12(3)25-20-16)18(22)21-9-14(15(10-21)19(23)24)13-8-6-5-7-11(13)2/h5-8,14-15H,4,9-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: WPHVSRGQGRLPLX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.51508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4373225
• LogD (pH = 7.4): -0.33293658
• Log P: 2.4638987
• 摩尔折射率: 93.9746 cm^3
• 极化性: 34.911934 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.15
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4