[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](2-methylprop-2-en-1-yl)amine

• ChemBase编号: 829097
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C12(Oc3ccc(cc3)CNCC(=C)C)CN(CC1)CCC2
• Canonical SMILES: CC(=C)CNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C18H26N2O/c1-15(2)12-19-13-16-4-6-17(7-5-16)21-18-8-3-10-20(14-18)11-9-18/h4-7,19H,1,3,8-14H2,2H3
• InChIKey: ZCMRCRHELWAPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](2-methylprop-2-en-1-yl)amine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](2-methylprop-2-en-1-yl)amine
• 别名: N-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]-2-methylprop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8778915
• LogD (pH = 7.4): -1.4000456
• Log P: 2.644947
• 摩尔折射率: 87.2302 cm^3
• 极化性: 34.48976 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.9
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6