methyl (2S,4S)-4-{[(2-ethoxyphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 379712
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)Nc2c(OCC)cccc2)C1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)N[C@@H]1CN([C@@H](C1)C(=O)OC)C
• InChI: InChI=1S/C16H23N3O4/c1-4-23-14-8-6-5-7-12(14)18-16(21)17-11-9-13(15(20)22-3)19(2)10-11/h5-8,11,13H,4,9-10H2,1-3H3,(H2,17,18,21)/t11-,13-/m0/s1
• InChIKey: ZMYZZZACPVYRQJ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-{[(2-ethoxyphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-{[(2-ethoxyphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-({[(2-ethoxyphenyl)amino]carbonyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.973286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5518158
• LogD (pH = 7.4): 1.0891215
• Log P: 1.1029035
• 摩尔折射率: 86.8909 cm^3
• 极化性: 33.349377 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.05
• LOG S: -3.29
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6