methyl (2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}pyrrolidine-2-carboxylate

• ChemBase编号: 752736
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1([C@H](C(=O)OC)CCC1)CCC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C17H24N2O4/c1-3-23-15-9-5-4-7-13(15)18-16(20)10-12-19-11-6-8-14(19)17(21)22-2/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,18,20)/t14-/m0/s1
• InChIKey: RCCOEJIMAJGZOS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]ethyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S)-1-{3-[(2-ethoxyphenyl)amino]-3-oxopropyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.445993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16279297
• LogD (pH = 7.4): 1.5996381
• Log P: 1.7802352
• 摩尔折射率: 88.4012 cm^3
• 极化性: 34.03701 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8