1-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 112132
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: CN1C2CCC1(CC(O)C2)C(=O)c1cccc(O)c1
• Canonical SMILES: OC1CC2CCC(C1)(N2C)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C15H19NO3/c1-16-11-5-6-15(16,9-13(18)8-11)14(19)10-3-2-4-12(17)7-10/h2-4,7,11,13,17-18H,5-6,8-9H2,1H3
• InChIKey: OPWLVNKWEPXBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: 1-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
• 别名: M-HYDROXY BENZOYL TROPEIN

登记号

• PubChem SID: 162106762
• PubChem CID: 44135591

理论计算性质

• Acid pKa: 8.874166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10215501
• LogD (pH = 7.4): 1.0836581
• Log P: 1.1903648
• 摩尔折射率: 72.5162 cm^3
• 极化性: 28.247742 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05222688

MP Biomedicals Rare Chemical collection