(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 589413
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H22N2O4/c1-12-15(13(2)25-20-12)8-9-18(22)21-10-16(17(11-21)19(23)24)14-6-4-3-5-7-14/h3-7,16-17H,8-11H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: SCGSYIKXLXFXHV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3206553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46796346
• LogD (pH = 7.4): -1.2742752
• Log P: 1.6746755
• 摩尔折射率: 92.9589 cm^3
• 极化性: 35.188786 Å^3
• 极化表面积: 83.64 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.59
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5