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

• ChemBase编号: 706440
• 分子式: C26H27F3N4O
• 平均质量: 468.5139896
• 单一同位素质量: 468.21369616
• SMILES: N1([C@H](C(=O)NCc2cnccc2)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)NCc1cccnc1
• InChI: InChI=1S/C26H27F3N4O/c27-26(28,29)22-10-4-8-20(12-22)15-31-23-13-24(25(34)32-16-21-9-5-11-30-14-21)33(18-23)17-19-6-2-1-3-7-19/h1-12,14,23-24,31H,13,15-18H2,(H,32,34)/t23-,24-/m0/s1
• InChIKey: FOZDBEAWUGFWKC-ZEQRLZLVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48579344
• LogD (pH = 7.4): 2.016188
• Log P: 3.7142363
• 摩尔折射率: 125.4825 cm^3
• 极化性: 47.803284 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -4.52
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8