methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate

• ChemBase编号: 754473
• 分子式: C15H18ClFN2O3
• 平均质量: 328.7664232
• 单一同位素质量: 328.09899835
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H](C(=O)OC)C[C@@H](C1)NC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1c(F)cccc1Cl)NC(=O)C
• InChI: InChI=1S/C15H18ClFN2O3/c1-9(20)18-10-6-14(15(21)22-2)19(7-10)8-11-12(16)4-3-5-13(11)17/h3-5,10,14H,6-8H2,1-2H3,(H,18,20)/t10-,14-/m0/s1
• InChIKey: DVNAILMVLCZLAC-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-(acetylamino)-1-(2-chloro-6-fluorobenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.069826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4319606
• LogD (pH = 7.4): 1.4668243
• Log P: 1.4672875
• 摩尔折射率: 80.1811 cm^3
• 极化性: 31.322058 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4