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

• ChemBase编号: 403306
• 分子式: C21H25ClFN3O
• 平均质量: 389.8941032
• 单一同位素质量: 389.16701834
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(F)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H25ClFN3O/c1-2-24-21(27)20-11-19(25-12-15-5-9-18(23)10-6-15)14-26(20)13-16-3-7-17(22)8-4-16/h3-10,19-20,25H,2,11-14H2,1H3,(H,24,27)/t19-,20-/m0/s1
• InChIKey: XDLKNKRRWCAIMZ-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33984208
• LogD (pH = 7.4): 1.7614474
• Log P: 3.4331417
• 摩尔折射率: 106.8229 cm^3
• 极化性: 41.539364 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: 4.12
• LOG S: -3.47
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6