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

• ChemBase编号: 405337
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H28N2O3/c1-31-26(30)21-11-9-19(10-12-21)17-27-16-15-23-13-14-25(29)28(23)18-22-7-4-6-20-5-2-3-8-24(20)22/h2-12,23,27H,13-18H2,1H3
• InChIKey: HMDJQTVMMLWSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[1-(1-naphthylmethyl)-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): 0.6837608
• LogD (pH = 7.4): 1.8520314
• Log P: 3.8412902
• 摩尔折射率: 122.1153 cm^3
• 极化性: 48.611507 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: 4.22
• LOG S: -4.48
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8