methyl 4-({[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 487355
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CC(C1)NCc1ccc(C(=O)OC)cc1)CC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)12-20-11-15(9-16(20)21)19-10-13-5-7-14(8-6-13)17(22)23-4/h5-8,15,19H,9-12H2,1-4H3
• InChIKey: LRXHLEOLDFKPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29858834
• LogD (pH = 7.4): 1.4110396
• Log P: 2.4010234
• 摩尔折射率: 89.5744 cm^3
• 极化性: 35.16459 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6