(2S,4S)-4-(benzylamino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 525095
• 分子式: C24H32FN3O
• 平均质量: 397.5287832
• 单一同位素质量: 397.25294088
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccccc1)C
• InChI: InChI=1S/C24H32FN3O/c1-18(2)16-28-17-21(27-15-19-8-4-3-5-9-19)14-23(28)24(29)26-13-12-20-10-6-7-11-22(20)25/h3-11,18,21,23,27H,12-17H2,1-2H3,(H,26,29)/t21-,23-/m0/s1
• InChIKey: PPQBJVWJNSXKQR-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(benzylamino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(benzylamino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(benzylamino)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.121459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47033566
• LogD (pH = 7.4): 2.1211584
• Log P: 4.0052533
• 摩尔折射率: 115.7687 cm^3
• 极化性: 45.20483 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -3.98
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8