(2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 485711
• 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)NCc1c(ccc(c1)F)F)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cc(F)ccc1F
• InChI: InChI=1S/C21H24ClF2N3O/c1-2-25-21(28)20-10-18(26-11-15-9-17(23)6-7-19(15)24)13-27(20)12-14-4-3-5-16(22)8-14/h3-9,18,20,26H,2,10-13H2,1H3,(H,25,28)/t18-,20+/m1/s1
• InChIKey: QBBJGRVVOUMCKU-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-[(2,5-difluorobenzyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.666207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8975875
• LogD (pH = 7.4): 2.6290278
• Log P: 3.5758438
• 摩尔折射率: 107.0393 cm^3
• 极化性: 41.234955 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: 4.26
• LOG S: -3.72
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6