methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 649328
• 分子式: C21H31FN2O4
• 平均质量: 394.4802432
• 单一同位素质量: 394.2267857
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCC(CO)(C)C)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C21H31FN2O4/c1-6-21(19(27)28-5)11-16(18(26)23-12-20(2,3)13-25)17(24(21)4)14-7-9-15(22)10-8-14/h7-10,16-17,25H,6,11-13H2,1-5H3,(H,23,26)/t16-,17-,21-/m0/s1
• InChIKey: YCUWWICRWJVRBW-FIKGOQFSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-{[(3-hydroxy-2,2-dimethylpropyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.79406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93334985
• LogD (pH = 7.4): 2.3029583
• Log P: 2.4509492
• 摩尔折射率: 104.5864 cm^3
• 极化性: 41.032898 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -2.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6