methyl (2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 371734
• 分子式: C23H22F2N4O3
• 平均质量: 440.4425864
• 单一同位素质量: 440.16599702
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(n3nccc3)cccc2)C1)Cc1c(ccc(c1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(F)ccc1F)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C23H22F2N4O3/c1-32-23(31)21-12-17(14-28(21)13-15-11-16(24)7-8-19(15)25)27-22(30)18-5-2-3-6-20(18)29-10-4-9-26-29/h2-11,17,21H,12-14H2,1H3,(H,27,30)/t17-,21-/m0/s1
• InChIKey: ZLMOGKYESDAKHS-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[2-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2,5-difluorobenzyl)-4-{[2-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.201873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9005609
• LogD (pH = 7.4): 2.945336
• Log P: 2.9459376
• 摩尔折射率: 114.6249 cm^3
• 极化性: 43.66722 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.36
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6