[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine

• ChemBase编号: 845603
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: n1c(noc1C)CCN(CC(CN1CCCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCCC1)(C)C)CCc1noc(n1)C
• InChI: InChI=1S/C15H28N4O/c1-13-16-14(17-20-13)7-10-18(4)11-15(2,3)12-19-8-5-6-9-19/h5-12H2,1-4H3
• InChIKey: YDVVYGPEKLCAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine
• IUPAC传统名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine
• 别名: (2,2-dimethyl-3-pyrrolidin-1-ylpropyl)methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1403887
• LogD (pH = 7.4): -0.80383915
• Log P: 2.060078
• 摩尔折射率: 83.0524 cm^3
• 极化性: 31.54137 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.68
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7