methyl 4-{[(2-{5-oxo-1-[3-(propan-2-yloxy)propyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 776629
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCCOC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCCOC(C)C
• InChI: InChI=1S/C21H32N2O4/c1-16(2)27-14-4-13-23-19(9-10-20(23)24)11-12-22-15-17-5-7-18(8-6-17)21(25)26-3/h5-8,16,19,22H,4,9-15H2,1-3H3
• InChIKey: PBRXNZQNEDPHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{5-oxo-1-[3-(propan-2-yloxy)propyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-[({2-[1-(3-isopropoxypropyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[1-(3-isopropoxypropyl)-5-oxo-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2438235
• LogD (pH = 7.4): -0.0755599
• Log P: 1.9137075
• 摩尔折射率: 106.1288 cm^3
• 极化性: 41.384624 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.54
• LOG S: -3.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10