1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(3-methanesulfonamido-4-methoxyphenyl)urea

• ChemBase编号: 641133
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2CN3CCC2CC3)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C16H24N4O4S/c1-24-15-4-3-12(9-13(15)19-25(2,22)23)17-16(21)18-14-10-20-7-5-11(14)6-8-20/h3-4,9,11,14,19H,5-8,10H2,1-2H3,(H2,17,18,21)
• InChIKey: VWYJRXPGXKTPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(3-methanesulfonamido-4-methoxyphenyl)urea
• IUPAC传统名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(3-methanesulfonamido-4-methoxyphenyl)urea
• 别名: N-(5-{[(1-azabicyclo[2.2.2]oct-3-ylamino)carbonyl]amino}-2-methoxyphenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.390525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7515593
• LogD (pH = 7.4): -1.195655
• Log P: -1.0685734
• 摩尔折射率: 95.6111 cm^3
• 极化性: 37.192776 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.64
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4