2-hydroxy-N-({1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 742856
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(CN2CC(CNC(=O)CO)CC2)ccc(c1C)OC)C
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C17H26N2O3/c1-12-13(2)16(22-3)5-4-15(12)10-19-7-6-14(9-19)8-18-17(21)11-20/h4-5,14,20H,6-11H2,1-3H3,(H,18,21)
• InChIKey: VEDFAZJWFHJGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-N-{[1-(4-methoxy-2,3-dimethylbenzyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.633082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1650257
• LogD (pH = 7.4): -0.5894037
• Log P: 1.0541793
• 摩尔折射率: 87.7923 cm^3
• 极化性: 33.731323 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6