methyl (2S,4R)-4-(quinoline-2-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 428465
• 分子式: C24H22F3N3O3
• 平均质量: 457.4449896
• 单一同位素质量: 457.16132624
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H22F3N3O3/c1-33-23(32)21-12-17(14-30(21)13-16-7-2-4-8-18(16)24(25,26)27)28-22(31)20-11-10-15-6-3-5-9-19(15)29-20/h2-11,17,21H,12-14H2,1H3,(H,28,31)/t17-,21+/m1/s1
• InChIKey: ZVDYRGLSLLSOIO-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(quinoline-2-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(quinoline-2-amido)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-quinolinylcarbonyl)amino]-1-[2-(trifluoromethyl)benzyl]-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): 3.8991008
• LogD (pH = 7.4): 3.994703
• Log P: 3.9960687
• 摩尔折射率: 115.3534 cm^3
• 极化性: 44.809006 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5