(1R,3S,5S)-8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 371871
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: N1(C(=O)c2ccc(OCC(=C)C)cc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H23NO3/c1-12(2)11-22-17-7-3-13(4-8-17)18(21)19-14-5-6-15(19)10-16(20)9-14/h3-4,7-8,14-16,20H,1,5-6,9-11H2,2H3/t14-,15+,16+
• InChIKey: MVYSQEIRMXQNGD-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9315691
• LogD (pH = 7.4): 1.9315692
• Log P: 1.9315692
• 摩尔折射率: 85.4434 cm^3
• 极化性: 33.012142 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.61
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4