(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl 4-hydroxy-3-methoxybenzoate

• ChemBase编号: 187085
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: C(=O)(c1cc(c(cc1)O)OC)O[C@H]1C[C@H]2N[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2
• InChI: InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3/t10-,11+,12+
• InChIKey: GWWGRYGNRKFSSX-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl 4-hydroxy-3-methoxybenzoate
• IUPAC传统名: (1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl 4-hydroxy-3-methoxybenzoate

登记号

• PubChem SID: 164242995
• PubChem CID: 672920

理论计算性质

• Acid pKa: 8.986746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5345174
• LogD (pH = 7.4): -0.8415286
• Log P: 0.5932516
• 摩尔折射率: 73.5652 cm^3
• 极化性: 29.007914 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds