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

• ChemBase编号: 782985
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)CC(NC(=O)c2cc(C(=O)OC)ccc2)C1)CCc1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-21(26)17-9-5-8-16(12-17)20(25)22-18-13-19(24)23(14-18)11-10-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: XAKUWVQZOCSAQB-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}benzoate
• IUPAC传统名: methyl 3-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]carbamoyl}benzoate
• 别名: methyl 3-({[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.333065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.307821
• LogD (pH = 7.4): 2.307821
• Log P: 2.307821
• 摩尔折射率: 101.5268 cm^3
• 极化性: 38.712048 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.34
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6