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

• ChemBase编号: 430401
• 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)NCc1cc(c(cc1)F)F)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H25F2N3O/c1-2-24-21(27)20-11-17(14-26(20)13-15-6-4-3-5-7-15)25-12-16-8-9-18(22)19(23)10-16/h3-10,17,20,25H,2,11-14H2,1H3,(H,24,27)/t17-,20-/m0/s1
• InChIKey: SCIHOPRMADXNJV-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.555594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12826896
• LogD (pH = 7.4): 1.5179707
• Log P: 2.9717991
• 摩尔折射率: 102.2345 cm^3
• 极化性: 39.334694 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: 3.48
• LOG S: -3.06
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6