methyl (2S)-2-[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]-2-phenylacetate

• ChemBase编号: 581094
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1C(=O)CCC1(CCC(=O)N[C@H](C(=O)OC)c1ccccc1)CC
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CCC1(CC)CCC(=O)N1
• InChI: InChI=1S/C18H24N2O4/c1-3-18(12-10-15(22)20-18)11-9-14(21)19-16(17(23)24-2)13-7-5-4-6-8-13/h4-8,16H,3,9-12H2,1-2H3,(H,19,21)(H,20,22)/t16-,18?/m0/s1
• InChIKey: MLNFHFCSLGRHIF-ATNAJCNCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]-2-phenylacetate
• 别名: methyl (2S)-{[3-(2-ethyl-5-oxo-2-pyrrolidinyl)propanoyl]amino}(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 12.161236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.263954
• LogD (pH = 7.4): 1.2639476
• Log P: 1.2639543
• 摩尔折射率: 88.5598 cm^3
• 极化性: 34.899048 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.55
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6