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

• ChemBase编号: 434995
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)NCCc1ccc(F)cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3/c1-20-10-13(9-14(20)15(21)23-2)19-16(22)18-8-7-11-3-5-12(17)6-4-11/h3-6,13-14H,7-10H2,1-2H3,(H2,18,19,22)/t13-,14+/m1/s1
• InChIKey: HEDKWSSPAFJSQE-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46373776
• LogD (pH = 7.4): 1.0270451
• Log P: 1.0420346
• 摩尔折射率: 83.7047 cm^3
• 极化性: 32.372192 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.15
• LOG S: -3.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6