methyl (2S,4R)-1-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 445150
• 分子式: C21H20F4N2O3
• 平均质量: 424.3887128
• 单一同位素质量: 424.14100539
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1)Cc1c(F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1F)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H20F4N2O3/c1-30-20(29)18-10-16(12-27(18)11-14-4-2-3-5-17(14)22)26-19(28)13-6-8-15(9-7-13)21(23,24)25/h2-9,16,18H,10-12H2,1H3,(H,26,28)/t16-,18+/m1/s1
• InChIKey: COZSARZIZUYXFL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2-fluorobenzyl)-4-{[4-(trifluoromethyl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.827651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4626708
• LogD (pH = 7.4): 3.5933177
• Log P: 3.5952659
• 摩尔折射率: 102.0205 cm^3
• 极化性: 38.06357 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: 4.35
• LOG S: -5.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5