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

• ChemBase编号: 340662
• 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)NCc1cc(C(F)(F)F)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C28H29F3N4O/c29-28(30,31)23-9-3-5-19(11-23)16-33-24-14-26(27(36)34-17-20-6-4-10-32-15-20)35(18-24)25-12-21-7-1-2-8-22(21)13-25/h1-11,15,24-26,33H,12-14,16-18H2,(H,34,36)/t24-,26-/m0/s1
• InChIKey: QGEQXRXOGIWXPF-AHWVRZQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.728269
• LogD (pH = 7.4): 2.3926568
• Log P: 4.1025534
• 摩尔折射率: 133.2173 cm^3
• 极化性: 50.604183 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.52
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7