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

• ChemBase编号: 407130
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1ccc(F)cc1)Cc1c(F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1F)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22F2N2O3/c1-28-21(27)19-11-17(13-25(19)12-15-4-2-3-5-18(15)23)24-20(26)10-14-6-8-16(22)9-7-14/h2-9,17,19H,10-13H2,1H3,(H,24,26)/t17-,19+/m1/s1
• InChIKey: JWRHJLOPPVNSGC-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6609254
• LogD (pH = 7.4): 2.8374972
• Log P: 2.8402846
• 摩尔折射率: 100.3146 cm^3
• 极化性: 38.637337 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: 3.25
• LOG S: -4.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6