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

• ChemBase编号: 528727
• 分子式: C18H26F3N3O
• 平均质量: 357.4137496
• 单一同位素质量: 357.20279713
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H26F3N3O/c1-4-22-17(25)16-9-14(11-24(16)12(2)3)23-10-13-7-5-6-8-15(13)18(19,20)21/h5-8,12,14,16,23H,4,9-11H2,1-3H3,(H,22,25)/t14-,16-/m0/s1
• InChIKey: KAHLYJWJBJEZIA-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.101553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6972215
• LogD (pH = 7.4): 0.9490846
• Log P: 2.6131535
• 摩尔折射率: 92.3302 cm^3
• 极化性: 35.112003 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -2.08
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4