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

• ChemBase编号: 429912
• 分子式: C25H34FN3OS
• 平均质量: 443.6203632
• 单一同位素质量: 443.24066194
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccc(SC)cc1)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)CC(C)C
• InChI: InChI=1S/C25H34FN3OS/c1-18(2)16-29-17-21(28-15-19-8-10-22(31-3)11-9-19)14-24(29)25(30)27-13-12-20-6-4-5-7-23(20)26/h4-11,18,21,24,28H,12-17H2,1-3H3,(H,27,30)/t21-,24-/m0/s1
• InChIKey: OHRNTJJRDQPDQF-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1249813
• LogD (pH = 7.4): 2.8266268
• Log P: 4.6334705
• 摩尔折射率: 128.5276 cm^3
• 极化性: 50.08693 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.25
• LOG S: -4.73
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8