(1R,3S,5S)-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 736119
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H22N2O5/c1-24-15-4-6-16(7-5-15)25-11-18-20-17(10-26-18)19(23)21-12-2-3-13(21)9-14(22)8-12/h4-7,10,12-14,22H,2-3,8-9,11H2,1H3/t12-,13+,14+
• InChIKey: YEIGKKJKNARQSM-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-({2-[(4-methoxyphenoxy)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): 0.9246682
• LogD (pH = 7.4): 0.9246682
• Log P: 0.9246682
• 摩尔折射率: 92.7389 cm^3
• 极化性: 35.900314 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: -0.43
• LOG S: -2.76
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5