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

• ChemBase编号: 594064
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(onc1CC1CC1)CN(CC(CN1CCCC1)C)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)CC(CN1CCCC1)C
• InChI: InChI=1S/C16H28N4O/c1-13(11-20-7-3-4-8-20)10-19(2)12-16-17-15(18-21-16)9-14-5-6-14/h13-14H,3-12H2,1-2H3
• InChIKey: ATGSDZLHJPVCGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.776487
• LogD (pH = 7.4): -0.38752457
• Log P: 2.2412279
• 摩尔折射率: 85.9844 cm^3
• 极化性: 32.73162 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -0.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8