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

• ChemBase编号: 771194
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c22-17-8-4-7-15(9-17)20-16(10-23-24-20)11-25-12-18(19(13-25)21(26)27)14-5-2-1-3-6-14/h1-10,18-19H,11-13H2,(H,23,24)(H,26,27)/t18-,19+/m0/s1
• InChIKey: QMGPUIDKXBRUON-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.319781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9448588
• LogD (pH = 7.4): 0.9459305
• Log P: 0.9466635
• 摩尔折射率: 101.4622 cm^3
• 极化性: 39.680077 Å^3
• 极化表面积: 69.22 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: 3.09
• LOG S: -6.57
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5