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

• ChemBase编号: 416152
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: n1c(onc1CCC)CN(CC1CN(CC1)C(C)C)C
• Canonical SMILES: CCCc1noc(n1)CN(CC1CCN(C1)C(C)C)C
• InChI: InChI=1S/C15H28N4O/c1-5-6-14-16-15(20-17-14)11-18(4)9-13-7-8-19(10-13)12(2)3/h12-13H,5-11H2,1-4H3
• InChIKey: PYCSFJQRLWRSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(propan-2-yl)pyrrolidin-3-yl]methyl})[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(1-isopropylpyrrolidin-3-yl)methyl](methyl)[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(1-isopropyl-3-pyrrolidinyl)-N-methyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7250612
• LogD (pH = 7.4): -0.2781324
• Log P: 2.3210168
• 摩尔折射率: 83.1328 cm^3
• 极化性: 31.61811 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: 1.44
• LOG S: -0.75
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4