methyl 4-{[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]methyl}benzoate

• ChemBase编号: 347053
• 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)NCc1ccc(C(=O)OC)cc1)CC
• Canonical SMILES: CCC1(CCC(=O)NCc2ccc(cc2)C(=O)OC)CCC(=O)N1
• InChI: InChI=1S/C18H24N2O4/c1-3-18(11-9-16(22)20-18)10-8-15(21)19-12-13-4-6-14(7-5-13)17(23)24-2/h4-7H,3,8-12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: ZJMGMHFAJHOSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]methyl}benzoate
• 别名: methyl 4-({[3-(2-ethyl-5-oxo-2-pyrrolidinyl)propanoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.145162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4315975
• LogD (pH = 7.4): 1.4315976
• Log P: 1.4315976
• 摩尔折射率: 89.9861 cm^3
• 极化性: 34.871048 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: -2.27
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6