3-{1-azabicyclo[2.2.2]octan-3-yl}-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 441562
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(NC1CN2CCC1CC2)Nc1ccc(OCC(=C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=C)C)NC1CN2CCC1CC2
• InChI: InChI=1S/C18H25N3O2/c1-13(2)12-23-16-5-3-15(4-6-16)19-18(22)20-17-11-21-9-7-14(17)8-10-21/h3-6,14,17H,1,7-12H2,2H3,(H2,19,20,22)
• InChIKey: ATLOKIVFUMILRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-azabicyclo[2.2.2]octan-3-yl}-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-{1-azabicyclo[2.2.2]octan-3-yl}-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N'-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.161419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20492342
• LogD (pH = 7.4): 1.5625225
• Log P: 2.2936757
• 摩尔折射率: 92.3726 cm^3
• 极化性: 35.26005 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.04
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5