methyl (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 492758
• 分子式: C23H21F2N3O3
• 平均质量: 425.4279464
• 单一同位素质量: 425.15509799
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1c(ccc(c1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(F)ccc1F)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H21F2N3O3/c1-31-23(30)21-11-17(13-28(21)12-15-10-16(24)7-8-18(15)25)26-22(29)20-9-6-14-4-2-3-5-19(14)27-20/h2-10,17,21H,11-13H2,1H3,(H,26,29)/t17-,21+/m1/s1
• InChIKey: BKUUPHMIBQMKPY-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,5-difluorobenzyl)-4-[(2-quinolinylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.092451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.375447
• LogD (pH = 7.4): 3.4032578
• Log P: 3.4036243
• 摩尔折射率: 109.8125 cm^3
• 极化性: 43.16479 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.24
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5