(1R,3S,5S)-8-[3-(2-methoxyphenyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 420447
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C21H23NO3/c1-25-20-8-3-2-7-19(20)14-5-4-6-15(11-14)21(24)22-16-9-10-17(22)13-18(23)12-16/h2-8,11,16-18,23H,9-10,12-13H2,1H3/t16-,17+,18+
• InChIKey: LIUDSINBAXZLRV-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[3-(2-methoxyphenyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[3-(2-methoxyphenyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(2'-methoxybiphenyl-3-yl)carbonyl]-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): 2.6041834
• LogD (pH = 7.4): 2.6041834
• Log P: 2.6041834
• 摩尔折射率: 97.1349 cm^3
• 极化性: 38.688087 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3