2-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)benzonitrile

• ChemBase编号: 505047
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(C#N)cccc1)C)C(C)(C)C
• Canonical SMILES: N#Cc1ccccc1CN(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C18H25N3O/c1-18(2,3)21-12-14(9-17(21)22)11-20(4)13-16-8-6-5-7-15(16)10-19/h5-8,14H,9,11-13H2,1-4H3
• InChIKey: ZRAYGNWTUDMANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)benzonitrile
• IUPAC传统名: 2-({[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}methyl)benzonitrile
• 别名: 2-{[[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44049057
• LogD (pH = 7.4): 1.3141371
• Log P: 1.9571931
• 摩尔折射率: 89.3227 cm^3
• 极化性: 34.423546 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.4
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5