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

• ChemBase编号: 833833
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H22ClN3O3/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-/m0/s1
• InChIKey: WAXDCJRFQYDLQC-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-chlorobenzyl)-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): 3.6169329
• LogD (pH = 7.4): 3.7207668
• Log P: 3.722265
• 摩尔折射率: 114.1845 cm^3
• 极化性: 45.68611 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: 4.67
• LOG S: -5.4
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5