1-methyl-4-{[methyl({[4-(2-methylpropyl)phenyl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 715451
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C(=O)CC(C1)CN(Cc1ccc(CC(C)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)CC(C)C)CC1CC(=O)N(C1)C
• InChI: InChI=1S/C18H28N2O/c1-14(2)9-15-5-7-16(8-6-15)11-19(3)12-17-10-18(21)20(4)13-17/h5-8,14,17H,9-13H2,1-4H3
• InChIKey: MIJCFSUOKIXILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[methyl({[4-(2-methylpropyl)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-{[methyl({[4-(2-methylpropyl)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 4-{[(4-isobutylbenzyl)(methyl)amino]methyl}-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6298361
• LogD (pH = 7.4): 0.70752805
• Log P: 2.736715
• 摩尔折射率: 88.5873 cm^3
• 极化性: 34.372303 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6