methyl 4-{[(2-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 528401
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O3/c1-17-3-5-19(6-4-17)16-25-21(11-12-22(25)26)13-14-24-15-18-7-9-20(10-8-18)23(27)28-2/h3-10,21,24H,11-16H2,1-2H3
• InChIKey: WCAHMBFXLJGYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-[({2-[1-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20770544
• LogD (pH = 7.4): 1.375976
• Log P: 3.3652349
• 摩尔折射率: 110.7063 cm^3
• 极化性: 42.839703 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 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: -3.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8