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

• ChemBase编号: 863597
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H24N2O5/c1-12-14(13(2)27-21-12)8-9-19(23)22-10-16(17(11-22)20(24)25)15-6-4-5-7-18(15)26-3/h4-7,16-17H,8-11H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: DPWHHKIHNUNRAM-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-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2190127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21453354
• LogD (pH = 7.4): -1.504647
• Log P: 1.5170041
• 摩尔折射率: 99.4221 cm^3
• 极化性: 37.73036 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6