(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(2-methoxyethyl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 720875
• 分子式: C27H37F3N4O2
• 平均质量: 506.6034896
• 单一同位素质量: 506.2868611
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)N(CC)CC)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H37F3N4O2/c1-4-33(5-2)23-12-10-20(11-13-23)18-34-19-22(16-25(34)26(35)31-14-15-36-3)32-17-21-8-6-7-9-24(21)27(28,29)30/h6-13,22,25,32H,4-5,14-19H2,1-3H3,(H,31,35)/t22-,25-/m0/s1
• InChIKey: NAYXBENUVBQLAZ-DHLKQENFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44855726
• LogD (pH = 7.4): 2.3235853
• Log P: 3.98212
• 摩尔折射率: 137.9961 cm^3
• 极化性: 52.011307 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.14
• LOG S: -4.24
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8