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

• ChemBase编号: 385534
• 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)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H22F3N3O3/c1-33-23(32)21-12-18(14-30(21)13-15-6-9-17(10-7-15)24(25,26)27)28-22(31)20-11-8-16-4-2-3-5-19(16)29-20/h2-11,18,21H,12-14H2,1H3,(H,28,31)/t18-,21+/m1/s1
• InChIKey: JMVYVSFFKCJKJL-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(quinoline-2-amido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(quinoline-2-amido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-quinolinylcarbonyl)amino]-1-[4-(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): 3.691593
• LogD (pH = 7.4): 3.9905477
• Log P: 3.9960687
• 摩尔折射率: 115.3534 cm^3
• 极化性: 44.809 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: -6.14
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5