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

• ChemBase编号: 325052
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC(c1ccccc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC(c1ccccc1)C
• InChI: InChI=1S/C24H30N2O3/c1-18(20-6-4-3-5-7-20)17-26-22(12-13-23(26)27)14-15-25-16-19-8-10-21(11-9-19)24(28)29-2/h3-11,18,22,25H,12-17H2,1-2H3
• InChIKey: AOVHURASAUJCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[5-oxo-1-(2-phenylpropyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[5-oxo-1-(2-phenylpropyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[5-oxo-1-(2-phenylpropyl)-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): 0.34791642
• LogD (pH = 7.4): 1.5161802
• Log P: 3.5054474
• 摩尔折射率: 114.8917 cm^3
• 极化性: 44.76281 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: 3.8
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9