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

• ChemBase编号: 186804
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N1([C@@H]2C[C@H](OC(=O)c3cc(c(cc3)O)OC)C[C@H]1CC2)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
• InChI: InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3/t11-,12+,13+
• InChIKey: OZKTVDIYALBSMA-ITGUQSILSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242714
• PubChem CID: 933171

理论计算性质

• Acid pKa: 8.813567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2604322
• LogD (pH = 7.4): 0.1520287
• Log P: 1.2862618
• 摩尔折射率: 78.8599 cm^3
• 极化性: 30.84412 Å^3
• 极化表面积: 59.0 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: Rare Genuine Natural Compounds