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

• ChemBase编号: 407999
• 分子式: C21H24ClF2N3O
• 平均质量: 407.8845664
• 单一同位素质量: 407.15759652
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(c(cc1)F)F)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24ClF2N3O/c1-2-25-21(28)20-10-17(26-11-14-6-7-18(23)19(24)9-14)13-27(20)12-15-4-3-5-16(22)8-15/h3-9,17,20,26H,2,10-13H2,1H3,(H,25,28)/t17-,20-/m0/s1
• InChIKey: VLEVXTWDHATWMA-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8750925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5735905
• LogD (pH = 7.4): 2.1315017
• Log P: 3.5758438
• 摩尔折射率: 107.0393 cm^3
• 极化性: 41.23258 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: 4.19
• LOG S: -3.78
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6