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

• ChemBase编号: 560581
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CC)Cc1c(F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1F)NC(=O)CC
• InChI: InChI=1S/C16H21FN2O3/c1-3-15(20)18-12-8-14(16(21)22-2)19(10-12)9-11-6-4-5-7-13(11)17/h4-7,12,14H,3,8-10H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
• InChIKey: UITOTWXQUQIZKJ-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3913671
• LogD (pH = 7.4): 1.5611218
• Log P: 1.5637786
• 摩尔折射率: 80.0032 cm^3
• 极化性: 31.214804 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: 1.91
• LOG S: -2.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4