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

• ChemBase编号: 851719
• 分子式: C21H25F3N4O
• 平均质量: 406.4446096
• 单一同位素质量: 406.1980461
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O/c1-2-26-20(29)19-11-18(14-28(19)13-16-7-9-25-10-8-16)27-12-15-3-5-17(6-4-15)21(22,23)24/h3-10,18-19,27H,2,11-14H2,1H3,(H,26,29)/t18-,19+/m1/s1
• InChIKey: RBXDVFXYBRHUDP-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8078286
• LogD (pH = 7.4): 0.6151077
• Log P: 2.3465712
• 摩尔折射率: 105.6185 cm^3
• 极化性: 40.106106 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: 2.65
• LOG S: -3.23
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6