N-(5-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase编号: 503535
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(Nc1ncc(CN2C[C@H]3[C@H]([C@@H](C2)CC3)O)cn1)c1ccccc1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c23-17-14-6-7-15(17)12-22(11-14)10-13-8-19-18(20-9-13)21-26(24,25)16-4-2-1-3-5-16/h1-5,8-9,14-15,17,23H,6-7,10-12H2,(H,19,20,21)/t14-,15+,17+
• InChIKey: FHPLTPWEYWACAZ-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-yl)benzenesulfonamide
• IUPAC传统名: N-(5-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-yl)benzenesulfonamide
• 别名: N-(5-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}pyrimidin-2-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.9291453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2903762
• LogD (pH = 7.4): 0.0076559917
• Log P: -0.12382491
• 摩尔折射率: 98.7981 cm^3
• 极化性: 38.845226 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -0.88
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4