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

• ChemBase编号: 449270
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4/c1-11-14(12(2)24-19-11)8-20-9-15(16(10-20)18(21)22)13-6-4-5-7-17(13)23-3/h4-7,15-16H,8-10H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: GCOSAFBQXJFOJC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5577376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9970358
• LogD (pH = 7.4): -0.9990938
• Log P: -0.994409
• 摩尔折射率: 90.4406 cm^3
• 极化性: 34.328243 Å^3
• 极化表面积: 75.8 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: 1.76
• LOG S: -5.18
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5