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

• ChemBase编号: 599647
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: N1(Cc2c(F)cccc2F)[C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(cc2)F)C1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1c(F)cccc1F)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H19F3N2O3/c1-28-20(27)18-9-14(24-19(26)12-5-7-13(21)8-6-12)10-25(18)11-15-16(22)3-2-4-17(15)23/h2-8,14,18H,9-11H2,1H3,(H,24,26)/t14-,18-/m0/s1
• InChIKey: LXZYVFQFXWBJSV-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.844521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9783645
• LogD (pH = 7.4): 3.0025046
• Log P: 3.0028212
• 摩尔折射率: 96.4796 cm^3
• 极化性: 36.36462 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: 3.6
• LOG S: -4.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5