[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine

• ChemBase编号: 327811
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(noc1CN(CC1CN(CC(C)C)CC1)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)8-20-7-6-13(10-20)9-19(3)11-15-17-16(18-21-15)14-4-5-14/h12-14H,4-11H2,1-3H3
• InChIKey: UXZHYFYRKLVTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6536331
• LogD (pH = 7.4): -0.45088553
• Log P: 2.43062
• 摩尔折射率: 85.8809 cm^3
• 极化性: 32.731377 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: 1.62
• LOG S: -1.1
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6