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

• ChemBase编号: 816916
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1c(F)cccc1)C(=O)NC(C1CC1)C1CC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C21H27FN2O3/c1-24-17(21(26)27-2)11-15(19(24)14-5-3-4-6-16(14)22)20(25)23-18(12-7-8-12)13-9-10-13/h3-6,12-13,15,17-19H,7-11H2,1-2H3,(H,23,25)/t15-,17-,19-/m0/s1
• InChIKey: QFILBYNAKNJUPY-IEZWGBDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.895096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0057046
• LogD (pH = 7.4): 2.7491202
• Log P: 2.7750497
• 摩尔折射率: 98.9863 cm^3
• 极化性: 38.945713 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.93
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6