methyl (2S,4S)-1-methyl-4-(4-phenoxybenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 755263
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(Oc3ccccc3)cc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-22-13-15(12-18(22)20(24)25-2)21-19(23)14-8-10-17(11-9-14)26-16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3,(H,21,23)/t15-,18-/m0/s1
• InChIKey: HDNZZRKQNNGRAC-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(4-phenoxybenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(4-phenoxybenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-[(4-phenoxybenzoyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.012085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8672377
• LogD (pH = 7.4): 2.339494
• Log P: 2.3505294
• 摩尔折射率: 97.4586 cm^3
• 极化性: 37.944077 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.63
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6