(2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 452363
• 分子式: C22H25ClF3N3O
• 平均质量: 439.9016096
• 单一同位素质量: 439.16382478
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25ClF3N3O/c1-2-27-21(30)20-11-19(14-29(20)13-16-6-4-8-18(23)10-16)28-12-15-5-3-7-17(9-15)22(24,25)26/h3-10,19-20,28H,2,11-14H2,1H3,(H,27,30)/t19-,20-/m0/s1
• InChIKey: GQCSDBWBGZRIND-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-ethyl-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.028181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0671458
• LogD (pH = 7.4): 2.4748592
• Log P: 4.168288
• 摩尔折射率: 112.5802 cm^3
• 极化性: 42.885715 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.86
• LOG S: -4.55
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6