(3S,4S)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 626679
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-4-13-9-22(11-16(13)18(23)24)10-14-8-20-21-17(14)12-5-3-6-15(19)7-12/h3,5-8,13,16H,2,4,9-11H2,1H3,(H,20,21)(H,23,24)/t13-,16-/m1/s1
• InChIKey: NRCHNAAFNSKIGY-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3860593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69991
• LogD (pH = 7.4): 0.70114183
• Log P: 0.702004
• 摩尔折射率: 90.5692 cm^3
• 极化性: 35.615097 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -6.24
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6