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

• ChemBase编号: 540181
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](c2c(c(OC)ccc2)OC)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O5/c1-11-14(12(2)26-20-11)8-21-9-15(16(10-21)19(22)23)13-6-5-7-17(24-3)18(13)25-4/h5-7,15-16H,8-10H2,1-4H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: GEPHERLXCFGKLR-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4593751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.153018
• LogD (pH = 7.4): -1.1606001
• Log P: -1.1510861
• 摩尔折射率: 96.9038 cm^3
• 极化性: 36.869312 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.25
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6