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

• ChemBase编号: 631074
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c(nn(c1)C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C18H21N3O4/c1-11-13(8-20(2)19-11)17(22)21-9-14(15(10-21)18(23)24)12-6-4-5-7-16(12)25-3/h4-8,14-15H,9-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: YPSAURFTTGGQBV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9181454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64083415
• LogD (pH = 7.4): -2.2526872
• Log P: 0.85958517
• 摩尔折射率: 103.0814 cm^3
• 极化性: 34.656067 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.28
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4