(2S,4S)-1-benzyl-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 502872
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(ccc(c1)F)F)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C21H25F2N3O/c1-2-24-21(27)20-11-18(14-26(20)13-15-6-4-3-5-7-15)25-12-16-10-17(22)8-9-19(16)23/h3-10,18,20,25H,2,11-14H2,1H3,(H,24,27)/t18-,20-/m0/s1
• InChIKey: GRGRZIKQJMUFHS-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,5-difluorobenzyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.30408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2041975
• LogD (pH = 7.4): 2.005602
• Log P: 2.9717991
• 摩尔折射率: 102.2345 cm^3
• 极化性: 39.33711 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: 3.55
• LOG S: -2.97
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6