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

• ChemBase编号: 749634
• 分子式: C28H29F3N4O
• 平均质量: 494.5512696
• 单一同位素质量: 494.22934623
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)C/C=C/c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NCc1ccccc1C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C28H29F3N4O/c29-28(30,31)25-13-5-4-12-23(25)19-33-24-16-26(27(36)34-18-22-10-6-14-32-17-22)35(20-24)15-7-11-21-8-2-1-3-9-21/h1-14,17,24,26,33H,15-16,18-20H2,(H,34,36)/b11-7+/t24-,26-/m0/s1
• InChIKey: RTUSRXGDICDNJI-HJFGUQRQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.855453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1595566
• LogD (pH = 7.4): 2.6761355
• Log P: 4.324152
• 摩尔折射率: 135.8011 cm^3
• 极化性: 51.302647 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.59
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9