methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 542618
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1ccccc1)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H22F2N2O3/c1-25-17(21(27)28-2)11-15(19(25)14-9-6-10-16(22)18(14)23)20(26)24-12-13-7-4-3-5-8-13/h3-10,15,17,19H,11-12H2,1-2H3,(H,24,26)/t15-,17-,19-/m0/s1
• InChIKey: KHWPTGDNDZTYHV-IEZWGBDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-[(benzylamino)carbonyl]-5-(2,3-difluorophenyl)-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.168999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6594093
• LogD (pH = 7.4): 3.0142455
• Log P: 3.0213032
• 摩尔折射率: 100.2611 cm^3
• 极化性: 38.63347 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5