1-{1-azabicyclo[2.2.2]octan-3-yl}-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 845009
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(c2cc(NC(=O)NC3CN4CCC3CC4)c(cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)N1CCCC1=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C19H26N4O2/c1-13-4-5-15(23-8-2-3-18(23)24)11-16(13)20-19(25)21-17-12-22-9-6-14(17)7-10-22/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H2,20,21,25)
• InChIKey: BMKNZYSLLJJTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N'-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.4093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1675663
• LogD (pH = 7.4): 0.5986882
• Log P: 1.3189365
• 摩尔折射率: 98.3801 cm^3
• 极化性: 37.06365 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3