methyl 4-{[(2-{1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 852441
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CN1C(CCNCc2ccc(cc2)C(=O)OC)CCC1=O)O
• InChI: InChI=1S/C25H32N2O6/c1-31-22-4-3-5-23(14-22)33-17-21(28)16-27-20(10-11-24(27)29)12-13-26-15-18-6-8-19(9-7-18)25(30)32-2/h3-9,14,20-21,26,28H,10-13,15-17H2,1-2H3
• InChIKey: NPSZGEWGEGNLEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05951
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1741472
• LogD (pH = 7.4): -0.0058831424
• Log P: 1.9833837
• 摩尔折射率: 124.0304 cm^3
• 极化性: 48.59041 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.08
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 11