methyl (2S,4S,5R)-4-[(2,2-dimethylpropyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 501412
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCC(C)(C)C)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C19H27FN2O3/c1-19(2,3)11-21-17(23)13-10-15(18(24)25-5)22(4)16(13)12-8-6-7-9-14(12)20/h6-9,13,15-16H,10-11H2,1-5H3,(H,21,23)/t13-,15-,16-/m0/s1
• InChIKey: SHUJMODYWABMHY-BPUTZDHNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-[(2,2-dimethylpropyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-[(2,2-dimethylpropyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-{[(2,2-dimethylpropyl)amino]carbonyl}-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.083217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9623419
• LogD (pH = 7.4): 2.747218
• Log P: 2.7764323
• 摩尔折射率: 93.5744 cm^3
• 极化性: 36.714394 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: 3.23
• LOG S: -2.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5