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

• ChemBase编号: 577925
• 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)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24ClF2N3O/c1-2-25-21(28)20-10-17(26-11-15-5-8-18(23)19(24)9-15)13-27(20)12-14-3-6-16(22)7-4-14/h3-9,17,20,26H,2,10-13H2,1H3,(H,25,28)/t17-,20-/m0/s1
• InChIKey: FRVNGSVCEUBCFM-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 4.19
• LOG S: -3.79

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.875096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5750389
• LogD (pH = 7.4): 2.1316273
• Log P: 3.5758438
• 摩尔折射率: 107.0393 cm^3
• 极化性: 41.231987 Å^3
• 极化表面积: 44.37 Å^2