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

• ChemBase编号: 326428
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)F)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H22FN3O3/c1-30-23(29)21-12-18(14-27(21)13-15-6-9-17(24)10-7-15)25-22(28)20-11-8-16-4-2-3-5-19(16)26-20/h2-11,18,21H,12-14H2,1H3,(H,25,28)/t18-,21+/m1/s1
• InChIKey: IFAYWSQUXOOLCR-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-fluorobenzyl)-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): 3.107858
• LogD (pH = 7.4): 3.2586179
• Log P: 3.2609222
• 摩尔折射率: 109.5961 cm^3
• 极化性: 43.477627 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: 4.1
• LOG S: -5.04
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5