methyl (2S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 536431
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]nc1c1ccc(cc1)F)O
• InChI: InChI=1S/C16H18FN3O3/c1-23-16(22)14-6-13(21)9-20(14)8-11-7-18-19-15(11)10-2-4-12(17)5-3-10/h2-5,7,13-14,21H,6,8-9H2,1H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: YEIHENXVTAIUJH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.328931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6206628
• LogD (pH = 7.4): 1.4549396
• Log P: 1.4885377
• 摩尔折射率: 82.7266 cm^3
• 极化性: 32.825428 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.71
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5