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

• ChemBase编号: 831562
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(F)cccc2)C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1F)F)NC(=O)c1ccccc1F
• InChI: InChI=1S/C20H19F3N2O3/c1-28-20(27)18-9-14(24-19(26)15-4-2-3-5-16(15)22)11-25(18)10-12-6-7-13(21)8-17(12)23/h2-8,14,18H,9-11H2,1H3,(H,24,26)/t14-,18-/m0/s1
• InChIKey: KQQOZASLCAVUPA-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9740477
• LogD (pH = 7.4): 3.0024464
• Log P: 3.0028212
• 摩尔折射率: 96.4796 cm^3
• 极化性: 36.36681 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: 3.19
• LOG S: -4.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5