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

• ChemBase编号: 695837
• 分子式: C27H27ClF3N3O
• 平均质量: 501.9709896
• 单一同位素质量: 501.17947484
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(cc(cc1)F)F)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1F)F)NCCc1ccccc1F
• InChI: InChI=1S/C27H27ClF3N3O/c28-21-6-3-4-18(12-21)16-34-17-23(33-15-20-8-9-22(29)13-25(20)31)14-26(34)27(35)32-11-10-19-5-1-2-7-24(19)30/h1-9,12-13,23,26,33H,10-11,14-17H2,(H,32,35)/t23-,26-/m0/s1
• InChIKey: FRMIIXNSCVZUBP-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.457176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6475198
• LogD (pH = 7.4): 4.3661413
• Log P: 5.374872
• 摩尔折射率: 131.8747 cm^3
• 极化性: 50.489597 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.98
• LOG S: -5.76
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9