methyl 4-[({2-[1-(6-hydroxy-6-methylheptan-2-yl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 348071
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)C(CCCC(O)(C)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1C(CCCC(O)(C)C)C
• InChI: InChI=1S/C23H36N2O4/c1-17(6-5-14-23(2,3)28)25-20(11-12-21(25)26)13-15-24-16-18-7-9-19(10-8-18)22(27)29-4/h7-10,17,20,24,28H,5-6,11-16H2,1-4H3
• InChIKey: HTXXBHYBANHZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[1-(6-hydroxy-6-methylheptan-2-yl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[1-(6-hydroxy-6-methylheptan-2-yl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[1-(5-hydroxy-1,5-dimethylhexyl)-5-oxo-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58467364
• LogD (pH = 7.4): 0.5835965
• Log P: 2.572856
• 摩尔折射率: 114.9316 cm^3
• 极化性: 44.99289 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.53
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 11