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

• ChemBase编号: 574886
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H24N2O4/c1-12-6-4-5-7-15(12)17-10-22(11-18(17)20(24)25)19(23)9-8-16-13(2)21-26-14(16)3/h4-7,17-18H,8-11H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: DOIMNMRXLGTORE-ZWKOTPCHSA-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-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 极化性: 36.94811 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.4089565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0635872
• LogD (pH = 7.4): -0.6939035
• Log P: 2.1880968
• 摩尔折射率: 98.0001 cm^3

Provided by Chembridge

• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.09