methyl 4-[({2-[5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 536779
• 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)CCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-28-23(27)20-9-7-19(8-10-20)17-24-15-13-21-11-12-22(26)25(21)16-14-18-5-3-2-4-6-18/h2-10,21,24H,11-17H2,1H3
• InChIKey: KUSOHYZHUIVFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[5-oxo-1-(2-phenylethyl)-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): -0.017056372
• LogD (pH = 7.4): 1.1512073
• Log P: 3.1404746
• 摩尔折射率: 110.4201 cm^3
• 极化性: 42.919876 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9