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

• ChemBase编号: 689636
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)c2c(onc2CC)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)c1c(CC)noc1C
• InChI: InChI=1S/C19H22N2O5/c1-4-16-17(11(2)26-20-16)18(22)21-9-14(15(10-21)19(23)24)12-6-5-7-13(8-12)25-3/h5-8,14-15H,4,9-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: QZSGEUJQWYMQPU-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-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.311981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57930195
• LogD (pH = 7.4): -1.1615545
• Log P: 1.7928059
• 摩尔折射率: 95.3966 cm^3
• 极化性: 35.699203 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: 1.16
• LOG S: -2.8
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5