(2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 558303
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(F)cccc1F)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1c(F)cccc1F
• InChI: InChI=1S/C20H23F2N3O/c1-23-20(26)19-10-15(13-25(19)12-14-6-3-2-4-7-14)24-11-16-17(21)8-5-9-18(16)22/h2-9,15,19,24H,10-13H2,1H3,(H,23,26)/t15-,19-/m0/s1
• InChIKey: SJGIFYKBJSUGLZ-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(2,6-difluorophenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,6-difluorobenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.351745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16252919
• LogD (pH = 7.4): 1.9610382
• Log P: 2.6149912
• 摩尔折射率: 97.4859 cm^3
• 极化性: 37.499607 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6