methyl (2S,4R)-4-({[(2-fluorophenyl)methyl]carbamoyl}amino)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 862124
• 分子式: C15H20FN3O3
• 平均质量: 309.3360032
• 单一同位素质量: 309.14886974
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)NCc2c(F)cccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)NCc1ccccc1F
• InChI: InChI=1S/C15H20FN3O3/c1-19-9-11(7-13(19)14(20)22-2)18-15(21)17-8-10-5-3-4-6-12(10)16/h3-6,11,13H,7-9H2,1-2H3,(H2,17,18,21)/t11-,13+/m1/s1
• InChIKey: KHQPFIRYRPXCDR-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-({[(2-fluorophenyl)methyl]carbamoyl}amino)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-({[(2-fluorophenyl)methyl]carbamoyl}amino)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-({[(2-fluorobenzyl)amino]carbonyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.076465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1750766
• LogD (pH = 7.4): 0.7383839
• Log P: 0.7533734
• 摩尔折射率: 78.9497 cm^3
• 极化性: 30.541348 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5