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

• ChemBase编号: 393981
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H18N2O4/c24-20(19-11-18(22-27-19)15-9-5-2-6-10-15)23-12-16(17(13-23)21(25)26)14-7-3-1-4-8-14/h1-11,16-17H,12-13H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: UHVCXGWNLCGFEO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4213037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7601248
• LogD (pH = 7.4): 5.9700967E-4
• Log P: 2.8720868
• 摩尔折射率: 99.207 cm^3
• 极化性: 38.688347 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: 1.19
• LOG S: -2.86
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4