methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate

• ChemBase编号: 593380
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)C)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)ccc1C)NC(=O)C
• InChI: InChI=1S/C17H24N2O3/c1-11-5-6-12(2)14(7-11)9-19-10-15(18-13(3)20)8-16(19)17(21)22-4/h5-7,15-16H,8-10H2,1-4H3,(H,18,20)/t15-,16-/m0/s1
• InChIKey: BQMHYFOMLUPJQM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-acetamidopyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-(acetylamino)-1-(2,5-dimethylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.801586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7426298
• LogD (pH = 7.4): 1.7001028
• Log P: 1.7473837
• 摩尔折射率: 85.2423 cm^3
• 极化性: 33.20118 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: 2.19
• LOG S: -2.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4