6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 762675
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CNC(=O)c1cnc(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)cc1)C(C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-11(2)19-22-16(23-27-19)10-21-18(26)12-3-6-17(20-9-12)24-13-4-5-14(24)8-15(25)7-13/h3,6,9,11,13-15,25H,4-5,7-8,10H2,1-2H3,(H,21,26)/t13-,14+,15+
• InChIKey: BZQVOECHHHZWFJ-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.138059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7516512
• LogD (pH = 7.4): 1.8285329
• Log P: 1.8296113
• 摩尔折射率: 101.6055 cm^3
• 极化性: 37.514767 Å^3
• 极化表面积: 104.38 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: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.85
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5