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

• ChemBase编号: 669805
• 分子式: C27H26F3N3O3
• 平均质量: 497.5088496
• 单一同位素质量: 497.19262637
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(F)(F)F)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C27H26F3N3O3/c1-36-26(35)24-12-19(15-33(24)14-16-6-10-18(11-7-16)27(28,29)30)31-25(34)21-13-23(17-8-9-17)32-22-5-3-2-4-20(21)22/h2-7,10-11,13,17,19,24H,8-9,12,14-15H2,1H3,(H,31,34)/t19-,24+/m1/s1
• InChIKey: OIBNBPAZMIXTNP-DVECYGJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}-1-[4-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.1260395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.097461
• LogD (pH = 7.4): 4.512456
• Log P: 4.5213847
• 摩尔折射率: 127.7161 cm^3
• 极化性: 49.507847 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.43
• LOG S: -7.14
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6