(1R,3S,5S)-8-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 481048
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(oc1)COc1cc2c(ccc(c2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C23H24N2O5/c1-28-19-6-2-14-3-7-20(9-15(14)8-19)29-13-22-24-21(12-30-22)23(27)25-16-4-5-17(25)11-18(26)10-16/h2-3,6-9,12,16-18,26H,4-5,10-11,13H2,1H3/t16-,17+,18+
• InChIKey: OEZRNHRYFWIFCA-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.914145
• LogD (pH = 7.4): 1.914145
• Log P: 1.914145
• 摩尔折射率: 109.1891 cm^3
• 极化性: 43.333126 Å^3
• 极化表面积: 85.03 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: 1
• Log P: 0.75
• LOG S: -2.82
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5