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

• ChemBase编号: 678642
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c(c(NC(=O)NC2CN3CCC2CC3)ccc1)C)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N1CCCC1)NC1CN2CCC1CC2
• InChI: InChI=1S/C20H28N4O2/c1-14-16(19(25)24-9-2-3-10-24)5-4-6-17(14)21-20(26)22-18-13-23-11-7-15(18)8-12-23/h4-6,15,18H,2-3,7-13H2,1H3,(H2,21,22,26)
• InChIKey: KEQBMGXSWRKKHI-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-3-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]urea
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N'-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.403311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7876932
• LogD (pH = 7.4): 0.97805583
• Log P: 1.693947
• 摩尔折射率: 103.9187 cm^3
• 极化性: 38.70052 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: 1.44
• LOG S: -3.03
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3