N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 473068
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C17H26N2O2/c1-13-4-5-14(2)16(8-13)11-19-7-6-15(10-19)9-18-17(20)12-21-3/h4-5,8,15H,6-7,9-12H2,1-3H3,(H,18,20)
• InChIKey: JJEXBNTYDUPUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• 别名: N-{[1-(2,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.672941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5002866
• LogD (pH = 7.4): -0.13503677
• Log P: 1.854977
• 摩尔折射率: 86.0803 cm^3
• 极化性: 33.12641 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.67
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6