1-[(2-methylphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 321629
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(=O)CCC1CCNCC=C)Cc1c(C)cccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1ccccc1C
• InChI: InChI=1S/C17H24N2O/c1-3-11-18-12-10-16-8-9-17(20)19(16)13-15-7-5-4-6-14(15)2/h3-7,16,18H,1,8-13H2,2H3
• InChIKey: USMKVCQZPPRHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-(2-methylbenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.82385075
• LogD (pH = 7.4): 0.15040728
• Log P: 2.3685346
• 摩尔折射率: 83.2311 cm^3
• 极化性: 32.29177 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7