methyl (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 442668
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1c(ccc(c1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(F)ccc1F)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H26F2N2O3/c1-15-3-5-16(6-4-15)7-10-22(28)26-19-12-21(23(29)30-2)27(14-19)13-17-11-18(24)8-9-20(17)25/h3-6,8-9,11,19,21H,7,10,12-14H2,1-2H3,(H,26,28)/t19-,21+/m1/s1
• InChIKey: BLZYFCJVYRDZPX-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,5-difluorobenzyl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.401829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7535534
• LogD (pH = 7.4): 3.797682
• Log P: 3.7982748
• 摩尔折射率: 109.9568 cm^3
• 极化性: 42.227585 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7