(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 637779
• 分子式: C28H29F4N3O
• 平均质量: 499.5429728
• 单一同位素质量: 499.22467544
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)C(F)(F)F)NCCc1ccccc1F
• InChI: InChI=1S/C28H29F4N3O/c29-25-12-5-4-10-22(25)13-14-33-27(36)26-16-24(19-35(26)18-20-7-2-1-3-8-20)34-17-21-9-6-11-23(15-21)28(30,31)32/h1-12,15,24,26,34H,13-14,16-19H2,(H,33,36)/t24-,26-/m0/s1
• InChIKey: MNJQFTLYGSSHOL-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.133184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1828382
• LogD (pH = 7.4): 3.6649408
• Log P: 5.3632717
• 摩尔折射率: 132.6108 cm^3
• 极化性: 50.222412 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.86
• LOG S: -5.92
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9