methyl (2S,4S)-1-[(3,4-difluorophenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate

• ChemBase编号: 552535
• 分子式: C16H20F2N2O3
• 平均质量: 326.3384064
• 单一同位素质量: 326.14419895
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CC)Cc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)F)F)NC(=O)CC
• InChI: InChI=1S/C16H20F2N2O3/c1-3-15(21)19-11-7-14(16(22)23-2)20(9-11)8-10-4-5-12(17)13(18)6-10/h4-6,11,14H,3,7-9H2,1-2H3,(H,19,21)/t11-,14-/m0/s1
• InChIKey: UEVSMKNVEBPWCK-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(3,4-difluorophenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(3,4-difluorophenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(3,4-difluorobenzyl)-4-(propionylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.104854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.638734
• LogD (pH = 7.4): 1.7055584
• Log P: 1.7064806
• 摩尔折射率: 80.2196 cm^3
• 极化性: 30.96436 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: 1.98
• LOG S: -2.86
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4