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

• ChemBase编号: 515648
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: N1(C(=O)c2c(onc2C)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H22N2O6/c1-10-16(11(2)27-20-10)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: BXSKMNNNQVGQQR-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.16259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41985852
• LogD (pH = 7.4): -2.1241627
• Log P: 0.93459886
• 摩尔折射率: 97.2329 cm^3
• 极化性: 36.422962 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: 0.45
• LOG S: -2.31
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 5