(2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 663747
• 分子式: C24H30F3N3O
• 平均质量: 433.5097096
• 单一同位素质量: 433.23409726
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(ccc(c1)F)F)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cc(F)ccc1F)C
• InChI: InChI=1S/C24H30F3N3O/c1-16(2)14-30-15-20(29-13-18-11-19(25)7-8-22(18)27)12-23(30)24(31)28-10-9-17-5-3-4-6-21(17)26/h3-8,11,16,20,23,29H,9-10,12-15H2,1-2H3,(H,28,31)/t20-,23-/m0/s1
• InChIKey: XEJHJIOVWDALLB-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2,5-difluorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-difluorobenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.848813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2843856
• LogD (pH = 7.4): 3.2530057
• Log P: 4.2906575
• 摩尔折射率: 116.2015 cm^3
• 极化性: 44.545902 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: 5.06
• LOG S: -4.56
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8