N-{1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 528184
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN1CC(NC(=O)C)CC1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C17H26N2O2/c1-11-8-17(21-5)13(3)12(2)16(11)10-19-7-6-15(9-19)18-14(4)20/h8,15H,6-7,9-10H2,1-5H3,(H,18,20)
• InChIKey: BXOCJHWAIGPLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(4-methoxy-2,3,6-trimethylphenyl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-(4-methoxy-2,3,6-trimethylbenzyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.744181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6174445
• LogD (pH = 7.4): 1.1317999
• Log P: 2.2673001
• 摩尔折射率: 86.1477 cm^3
• 极化性: 33.03299 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4