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

• ChemBase编号: 617029
• 分子式: C24H29ClF3N3O
• 平均质量: 467.9547696
• 单一同位素质量: 467.1951249
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C24H29ClF3N3O/c1-3-30(4-2)23(32)22-13-20(16-31(22)15-18-7-5-6-8-21(18)25)29-14-17-9-11-19(12-10-17)24(26,27)28/h5-12,20,22,29H,3-4,13-16H2,1-2H3/t20-,22+/m1/s1
• InChIKey: KLCAJIDSJYCSPB-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6200607
• LogD (pH = 7.4): 3.017892
• Log P: 4.748772
• 摩尔折射率: 122.2255 cm^3
• 极化性: 46.548157 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.82
• LOG S: -4.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6