methyl 3-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]carbamoyl}propanoate

• ChemBase编号: 731302
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)OC)CCc1ccccc1
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N2O4/c1-23-17(22)8-7-15(20)18-14-11-16(21)19(12-14)10-9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,18,20)
• InChIKey: OKHZCOKHASGIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]carbamoyl}propanoate
• 别名: methyl 4-oxo-4-{[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 15.490953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4209265
• LogD (pH = 7.4): 0.42092654
• Log P: 0.42092654
• 摩尔折射率: 84.4934 cm^3
• 极化性: 33.06775 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.25
• LOG S: -2.64
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7