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

• ChemBase编号: 760324
• 分子式: C22H26F3N3O
• 平均质量: 405.4565496
• 单一同位素质量: 405.20279713
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O/c1-2-26-21(29)20-12-19(15-28(20)14-17-6-4-3-5-7-17)27-13-16-8-10-18(11-9-16)22(23,24)25/h3-11,19-20,27H,2,12-15H2,1H3,(H,26,29)/t19-,20-/m0/s1
• InChIKey: FWHCZWPLLJGDOT-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.612755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3438731
• LogD (pH = 7.4): 1.8277512
• Log P: 3.5642436
• 摩尔折射率: 107.7754 cm^3
• 极化性: 40.96748 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: 4.15
• LOG S: -3.83
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6