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

• ChemBase编号: 489918
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC(O)CC
• Canonical SMILES: CCC(CN1C(CCNCc2ccc(cc2)C(=O)OC)CCC1=O)O
• InChI: InChI=1S/C19H28N2O4/c1-3-17(22)13-21-16(8-9-18(21)23)10-11-20-12-14-4-6-15(7-5-14)19(24)25-2/h4-7,16-17,20,22H,3,8-13H2,1-2H3
• InChIKey: HKUMSTHWRKZUSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7811953
• LogD (pH = 7.4): -0.61293113
• Log P: 1.3763356
• 摩尔折射率: 96.2876 cm^3
• 极化性: 37.634644 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.0
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8