(3S,4R)-4-(4-fluorophenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 592909
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O3/c1-2-3-16-13(8-20-21-16)17(23)22-9-14(15(10-22)18(24)25)11-4-6-12(19)7-5-11/h4-8,14-15H,2-3,9-10H2,1H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: LAUFUKGRJVQTEL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9239454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6865728
• LogD (pH = 7.4): -0.92787385
• Log P: 2.1807146
• 摩尔折射率: 90.8465 cm^3
• 极化性: 33.75387 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5