(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 485609
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(c(OC)ccc2)OC)C(=O)O)c(nc(o1)C)C
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C19H22N2O6/c1-10-16(27-11(2)20-10)18(22)21-8-13(14(9-21)19(23)24)12-6-5-7-15(25-3)17(12)26-4/h5-7,13-14H,8-9H2,1-4H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: IMQIWQJYSHFQFJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.182906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97945845
• LogD (pH = 7.4): -2.6895862
• Log P: 0.35544935
• 摩尔折射率: 95.6688 cm^3
• 极化性: 36.42604 Å^3
• 极化表面积: 102.1 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: 7
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.99
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 5