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

• ChemBase编号: 437385
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: N1(C(=O)c2c(onc2C)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H20N2O5/c1-10-16(11(2)25-19-10)17(21)20-8-13(14(9-20)18(22)23)12-6-4-5-7-15(12)24-3/h4-7,13-14H,8-9H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: AKRPXRZOJYPRTJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.244105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18502986
• LogD (pH = 7.4): -1.9108832
• Log P: 1.0922701
• 摩尔折射率: 90.7697 cm^3
• 极化性: 33.871098 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.24
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4