(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 655941
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1(C(=O)c2cn(nc2)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)c1cnn(c1)C
• InChI: InChI=1S/C18H21N3O5/c1-20-8-11(7-19-20)17(22)21-9-13(14(10-21)18(23)24)12-5-4-6-15(25-2)16(12)26-3/h4-8,13-14H,9-10H2,1-3H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: UWCMVMBEMONWPL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7371583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0971241
• LogD (pH = 7.4): -2.623654
• Log P: 0.666982
• 摩尔折射率: 104.9531 cm^3
• 极化性: 35.450554 Å^3
• 极化表面积: 93.89 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: 0.03
• LOG S: -3.16
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5