1-cyclopentyl-4-[({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 602387
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(c(c(cc1C)C)CO)C)C)C1CCCC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(CC1CN(C(=O)C1)C1CCCC1)C)C
• InChI: InChI=1S/C22H34N2O2/c1-15-9-16(2)21(14-25)17(3)20(15)13-23(4)11-18-10-22(26)24(12-18)19-7-5-6-8-19/h9,18-19,25H,5-8,10-14H2,1-4H3
• InChIKey: KAXVRTHTKNPCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[[3-(hydroxymethyl)-2,4,6-trimethylbenzyl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.066466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21975517
• LogD (pH = 7.4): 1.0353367
• Log P: 3.1747537
• 摩尔折射率: 108.1482 cm^3
• 极化性: 41.454388 Å^3
• 极化表面积: 43.78 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: 2.24
• LOG S: -3.72
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6