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

• ChemBase编号: 317174
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2cn(nc2)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H19N3O4/c1-19-8-12(7-18-19)16(21)20-9-14(15(10-20)17(22)23)11-4-3-5-13(6-11)24-2/h3-8,14-15H,9-10H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: DMCJRLMIMBOBGW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8447895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8352806
• LogD (pH = 7.4): -2.4170694
• Log P: 0.82465327
• 摩尔折射率: 98.4899 cm^3
• 极化性: 32.901794 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: 0.21
• LOG S: -3.09
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4