methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 343422
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: N1(Cc2c(F)cccc2F)[C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)C)C1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H22F2N2O3/c1-13-6-8-14(9-7-13)20(26)24-15-10-19(21(27)28-2)25(11-15)12-16-17(22)4-3-5-18(16)23/h3-9,15,19H,10-12H2,1-2H3,(H,24,26)/t15-,19+/m1/s1
• InChIKey: KMEIXRVZZDGQDS-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,6-difluorobenzyl)-4-[(4-methylbenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.312861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3467717
• LogD (pH = 7.4): 3.373193
• Log P: 3.3735406
• 摩尔折射率: 101.3044 cm^3
• 极化性: 38.35608 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: 3.76
• LOG S: -4.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5