(3S,4R)-4-(3-methoxyphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 457927
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H20N2O5/c1-11-6-14(25-19-11)8-17(21)20-9-15(16(10-20)18(22)23)12-4-3-5-13(7-12)24-2/h3-7,15-16H,8-10H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: CPWRTVRBKKABMV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.179071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5457997
• LogD (pH = 7.4): -2.2548213
• Log P: 0.7928753
• 摩尔折射率: 89.5489 cm^3
• 极化性: 34.14325 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.71
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5