(3S,4R)-4-(2,3-dimethoxyphenyl)-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 784741
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1c(noc1CN1C[C@H]([C@H](c2c(c(OC)ccc2)OC)C1)C(=O)O)C(C)C
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H25N3O5/c1-11(2)18-20-16(27-21-18)10-22-8-13(14(9-22)19(23)24)12-6-5-7-15(25-3)17(12)26-4/h5-7,11,13-14H,8-10H2,1-4H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: JCFDDRQQCJKVJW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1818228
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.35682407
• LogD (pH = 7.4): -0.52970093
• Log P: -0.35839117
• 摩尔折射率: 99.4895 cm^3
• 极化性: 37.93757 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.79
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 7